,feature_id,component_id,structure_taxonomy_npclassifier_01pathway_consensus,structure_taxonomy_npclassifier_02superclass_consensus,structure_taxonomy_npclassifier_03class_consensus,msms_score,libname,structure_inchikey,structure_inchi,structure_smiles,structure_molecular_formula,adduct,structure_exact_mass,short_inchikey,structure_taxonomy_npclassifier_01pathway,structure_taxonomy_npclassifier_02superclass,structure_taxonomy_npclassifier_03class,organism_name,organism_taxonomy_ottid,organism_taxonomy_01domain,organism_taxonomy_02kingdom,organism_taxonomy_03phylum,organism_taxonomy_04class,organism_taxonomy_05order,organism_taxonomy_06family,organism_taxonomy_07tribe,organism_taxonomy_08genus,organism_taxonomy_09species,score_taxo,score_max_consistency,final_score
0,4435,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_1_1proton,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1,4432,-1,,,,0.4802794,ISDB,UYADDEKIZFRINK-UHFFFAOYSA-N,"InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)",N=C(N)NCCCC(C(=O)O)N1CCC1=O,C9H16N4O3,,228.122240372,UYADDEKIZFRINK,Alkaloids,,,Streptomyces clavuligerus,102348.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Streptomyces clavuligerus'],0,0,1.9211175441741943
2,4431,-1,,,,0.617819,ISDB,ZNXZGRMVNNHPCA-VIFPVBQESA-N,"InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1",CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS,C11H22N2O4S,,278.130028184,ZNXZGRMVNNHPCA,Fatty acids,Fatty amides,N-acyl amines,Homo sapiens,770315.0,['Eukaryota'],['Metazoa'],['Chordata'],['Mammalia'],['Primates'],['Hominidae'],['Unknown'],['Homo'],['Homo sapiens'],2,0,4.471276044845581
3,4431,-1,,,,0.617819,ISDB,ZNXZGRMVNNHPCA-VIFPVBQESA-N,"InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1",CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS,C11H22N2O4S,,278.130028184,ZNXZGRMVNNHPCA,Fatty acids,Fatty amides,N-acyl amines,Caenorhabditis elegans,395048.0,['Eukaryota'],['Metazoa'],['Nematoda'],['Chromadorea'],['Rhabditida'],['Rhabditidae'],['Unknown'],['Caenorhabditis'],['Caenorhabditis elegans'],2,0,4.471276044845581
4,4430,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.81002855,ISDB,PORPGKSIWVNTJC-XTEVQFBVSA-N,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-15H,2-7,16-17H2,1H3,(H,19,20)/b9-8?,11-10?,13-12?,15-14+",CCCCCCCC=CC=CC=C/C=C/CCC(=O)O,C18H28O2,,276.208930136,PORPGKSIWVNTJC,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Ixora chinensis,319890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora chinensis'],4,2,8.240114212036133
5,4428,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
6,4428,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7,4428,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
8,4428,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
9,4428,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",CC(C)CC(N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
10,4428,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
11,4428,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
12,4428,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
13,4426,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
14,4426,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
15,4426,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
16,4426,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,BXRLWGXPSRYJDZ-VKHMYHEASA-N,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1",N#CC[C@H](N)C(=O)O,C4H6N2O2,pos_1_1proton1acetonitrile,114.042927432,BXRLWGXPSRYJDZ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
17,4422,327,Fatty acids,Sphingolipids,Sphingoid bases,0.41974184,ISDB,,,,,,,ZQNUNPUEOLDMCE,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.6789673566818237
18,4421,25,Terpenoids,Eicosanoids,Acyclic monoterpenoids,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_2MHNH3,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5
19,4421,25,Terpenoids,Eicosanoids,Acyclic monoterpenoids,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_2MHNH3,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5
20,4419,581,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,ZGNBLKBZJBJFDG-UHFFFAOYSA-N,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)",C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O,C10H17NO6,pos_2MHNH3,247.105587264,ZGNBLKBZJBJFDG,Fatty acids,Fatty esters,Fatty acyl carnitines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
21,4417,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
22,4417,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
23,4417,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
24,4417,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
25,4417,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",CC(C)CC(N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
26,4417,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
27,4417,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
28,4417,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
29,4414,796,Amino acids and Peptides,Small peptides,Aminoacids,0.31224304,ISDB,NSGOABPZARPCFM-YUPRTTJUSA-N,"InChI=1S/C7H14N2O4S/c1-3(5(9)7(12)13)14-2-4(8)6(10)11/h3-5H,2,8-9H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5-/m0/s1",C[C@H](SC[C@H](N)C(=O)O)[C@H](N)C(=O)O,C7H14N2O4S,,222.067427928,NSGOABPZARPCFM,Amino acids and Peptides,Small peptides,Aminoacids,Clavulinopsis helvola,508973.0,['Eukaryota'],['Fungi'],['Basidiomycota'],['Agaricomycetes'],['Agaricales'],['Clavariaceae'],['Unknown'],['Clavulinopsis'],['Clavulinopsis helvola'],1,3,3.748972177505493
30,4412,907,Amino acids and Peptides,Small peptides,Aminoacids,0.8081746,ISDB,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,10.732698440551758
31,4412,907,Amino acids and Peptides,Small peptides,Aminoacids,0.8081746,ISDB,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,10.732698440551758
32,4412,907,Amino acids and Peptides,Small peptides,Aminoacids,0.8081746,ISDB,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,10.732698440551758
33,4412,907,Amino acids and Peptides,Small peptides,Aminoacids,0.8081746,ISDB,OUYCCCASQSFEME-UHFFFAOYSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",NC(Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.732698440551758
34,4411,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
35,4411,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
36,4411,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
37,4411,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,BXRLWGXPSRYJDZ-VKHMYHEASA-N,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1",N#CC[C@H](N)C(=O)O,C4H6N2O2,pos_1_1proton1acetonitrile,114.042927432,BXRLWGXPSRYJDZ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
38,4408,-1,,,,0.8829674,ISDB,MFGPUMDDJCTHOI-UMMCILCDSA-N,"InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/t2-,4-,5-,8-/m1/s1",O=c1nc(O)c2nc(O)[nH]c2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H12N4O7,,300.070598724,MFGPUMDDJCTHOI,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Caenorhabditis elegans,395048.0,['Eukaryota'],['Metazoa'],['Nematoda'],['Chromadorea'],['Rhabditida'],['Rhabditidae'],['Unknown'],['Caenorhabditis'],['Caenorhabditis elegans'],2,0,5.531869649887085
39,4407,-1,,,,0.0,MS1_match,NAODYPMFJILTIP-WRIWZNEVSA-N,"InChI=1S/C20H31N5O10/c1-8(33-20-16(32)14(30)12(28)10(5-27)35-20)2-3-21-17-11-18(23-6-22-17)25(7-24-11)19-15(31)13(29)9(4-26)34-19/h6-10,12-16,19-20,26-32H,2-5H2,1H3,(H,21,22,23)/t8-,9+,10+,12+,13-,14+,15+,16+,19-,20-/m0/s1",C[C@@H](CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C20H31N5O10,pos_1_1proton1acetonitrile,501.207092192,NAODYPMFJILTIP,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
40,4406,677,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.46150428,ISDB,ZOKXIFXOULCJPE-SAUXFKQKSA-N,"InChI=1S/C13H23NO2/c1-5-7-8-11(4)13(16)14-12(9-15)10(3)6-2/h5,7-8,10,12,15H,6,9H2,1-4H3,(H,14,16)/b7-5+,11-8+/t10-,12-/m0/s1",C/C=C/C=C(\C)C(=O)N[C@@H](CO)[C@@H](C)CC,C13H23NO2,,225.172878976,ZOKXIFXOULCJPE,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Acremonium furcatum,871254.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Hypocreales'],['Bionectriaceae'],['Unknown'],['Acremonium'],['Acremonium furcatum'],1,3,4.346017122268677
41,4404,-1,,,,0.7616935,ISDB,ZQCQBKSAEOIDQN-UHFFFAOYSA-N,"InChI=1S/C21H27N3O6/c25-16-6-4-14(12-18(16)27)20(29)23-10-2-1-8-22-9-3-11-24-21(30)15-5-7-17(26)19(28)13-15/h4-7,12-13,22,25-28H,1-3,8-11H2,(H,23,29)(H,24,30)",O=C(NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1,C21H27N3O6,,417.189985584,ZQCQBKSAEOIDQN,Alkaloids,Ornithine alkaloids,Polyamines,Penicillium bilaiae,448566.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Penicillium'],['Penicillium bilaiae'],1,0,4.046773910522461
42,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
43,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
44,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
45,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
46,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
47,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
48,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0
49,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
50,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0
51,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
52,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0
53,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0
54,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
55,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0
56,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0
57,4403,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
58,4401,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,DGYHPLMPMRKMPD-UHFFFAOYSA-N,"InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)",C#CCC(N)C(=O)O,C5H7NO2,pos_1_1proton1methanol,113.047678464,DGYHPLMPMRKMPD,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
59,4399,218,Amino acids and Peptides,Small peptides,Aminoacids,0.8140049,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.756019592285156
60,4399,218,Amino acids and Peptides,Small peptides,Aminoacids,0.8140049,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,8.756019592285156
61,4399,218,Amino acids and Peptides,Small peptides,Aminoacids,0.8140049,ISDB,YDGMGEXADBMOMJ-UHFFFAOYSA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)",CN(C)C(=N)NCCCC(N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Vicia faba,539544.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Vicia'],['Vicia faba'],4,3,8.756019592285156
62,4396,379,Fatty acids,Glycerolipids,Monoacylglycerols,0.5163872,ISDB,KQAGPGQSRKEAQJ-XMMPIXPASA-N,"InChI=1S/C25H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27-3)23-21-22(2)28-25(23)26/h21,24H,2,4-20H2,1,3H3/t24-/m1/s1",C=C1C=C([C@@H](CCCCCCCCCCCCCCCCCC)OC)C(=O)O1,C25H44O3,,392.329045268,KQAGPGQSRKEAQJ,Polyketides,,,Cinnamomum kotoense,5919653.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Cinnamomum'],['Cinnamomum kotoense'],4,0,6.065548896789551
63,4392,-1,,,,0.0,MS1_match,UBQMBIFYXNOHMG-ITKZLYELSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C16H18O9,pos_2MHNH3,354.095082156,UBQMBIFYXNOHMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
64,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_2MHCH3CN,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
65,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_2MHCH3CN,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
66,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_2MHCH3CN,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
67,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_2MHCH3CN,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
68,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_2MHCH3CN,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
69,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_2MHCH3CN,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
70,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_2MHCH3CN,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
71,4392,-1,,,,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
72,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_2MHCH3CN,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
73,4392,-1,,,,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
74,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
75,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
76,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
77,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
78,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
79,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
80,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
81,4392,-1,,,,0.0,MS1_match,YAPSBOBZXRDEJO-ZYOFXKKJSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21)/b5-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)O,C16H18O9,pos_2MHNH3,354.095082156,YAPSBOBZXRDEJO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
82,4392,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
83,4392,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_2MHCH3CN,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
84,4391,16,Alkaloids,Ornithine alkaloids,Polyamines,0.78863096,ISDB,XMZKGYUPPWJMNS-RMKNXTFCSA-N,"InChI=1S/C16H25N3O2/c17-10-3-12-18-11-1-2-13-19-16(21)9-6-14-4-7-15(20)8-5-14/h4-9,18,20H,1-3,10-13,17H2,(H,19,21)/b9-6+",NCCCNCCCCNC(=O)/C=C/c1ccc(O)cc1,C16H25N3O2,,291.19467704,XMZKGYUPPWJMNS,Alkaloids,Ornithine alkaloids,Polyamines,Colocasia esculenta,1008203.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Alismatales'],['Araceae'],['Colocasieae'],['Colocasia'],['Colocasia esculenta'],4,3,8.654523849487305
85,4390,-1,,,,0.41034195,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum integrifoliolum,6125676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum integrifoliolum'],1,0,2.641367793083191
86,4390,-1,,,,0.41034195,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,0,2.641367793083191
87,4390,-1,,,,0.41034195,ISDB,GJDPGFHVEKFXEZ-UHFFFAOYSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)",CCCCCCCCCC=CC=CC(=O)NCC(C)(C)O,C18H33NO2,,295.251129296,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,0,2.641367793083191
88,4386,610,Shikimates and Phenylpropanoids,Saccharides,Disaccharides,0.0,MS1_match,GKHCBYYBLTXYEV-UJPOAAIJSA-N,"InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1",OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,C13H18O6,pos_2_1magnesium,270.110338296,GKHCBYYBLTXYEV,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
89,4384,-1,,,,0.21414822,ISDB,KCYOZNARADAZIZ-GZIUEBSLSA-N,"InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11+,18-13+,19-14+,28-16+,29-17+,30-20+,31-21+/t32-,33+,34+,39-,40+/m1/s1",CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1,C40H56O3,,584.422945652,KCYOZNARADAZIZ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Averrhoa carambola,760798.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa carambola'],4,0,4.856592893600464
90,4384,-1,,,,0.21414822,ISDB,KCYOZNARADAZIZ-DWIRQJCQSA-N,"InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11+,18-13+,19-14+,28-16+,29-17+,30-20+,31-21+/t32-,33+,34-,39+,40+/m0/s1",CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1,C40H56O3,,584.422945652,KCYOZNARADAZIZ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Diospyros kaki,352883.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros kaki'],4,0,4.856592893600464
91,4384,-1,,,,0.21414822,ISDB,KCYOZNARADAZIZ-DWIRQJCQSA-N,"InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11+,18-13+,19-14+,28-16+,29-17+,30-20+,31-21+/t32-,33+,34-,39+,40+/m0/s1",CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1,C40H56O3,,584.422945652,KCYOZNARADAZIZ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Ipomoea batatas,1071040.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Convolvulaceae'],['Ipomoeeae'],['Ipomoea'],['Ipomoea batatas'],4,0,4.856592893600464
92,4384,-1,,,,0.21414822,ISDB,KCYOZNARADAZIZ-GZIUEBSLSA-N,"InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11+,18-13+,19-14+,28-16+,29-17+,30-20+,31-21+/t32-,33+,34+,39-,40+/m1/s1",CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1,C40H56O3,,584.422945652,KCYOZNARADAZIZ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Prunus persica,259054.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus persica'],4,0,4.856592893600464
93,4380,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.25975108,ISDB,SBZWTSHAFILOTE-QLFBSQMISA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,2,8.0390043258667
94,4380,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.25975108,ISDB,SBZWTSHAFILOTE-KKUMJFAQSA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15-/m0/s1",Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,8.0390043258667
95,4379,-1,,,,0.0,MS1_match,MKYUCBXUUSZMQB-MKZMYESJSA-N,"InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+",CC/C=C\CC(O)C(O)/C=C/C(O)CCCCCCCC(=O)O,C18H32O5,pos_1_1proton1ethylamine,328.224974124,MKYUCBXUUSZMQB,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
96,4378,143,Fatty acids,Fatty amides,N-acyl amines,0.5191497,ISDB,FIGNHNKYVQYJHG-UHFFFAOYSA-N,"InChI=1S/C18H31NO3/c1-4-5-6-9-12-16(20)13-10-7-8-11-14-17(21)19-15-18(2,3)22/h7-8,11,14,22H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)",CCCCCCC(=O)CCC=CC=CC(=O)NCC(C)(C)O,C18H31NO3,,309.230393852,FIGNHNKYVQYJHG,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum ailanthoides,806818.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum ailanthoides'],1,3,4.576598882675171
97,4375,143,Fatty acids,Fatty amides,N-acyl amines,0.55499,ISDB,FIGNHNKYVQYJHG-UHFFFAOYSA-N,"InChI=1S/C18H31NO3/c1-4-5-6-9-12-16(20)13-10-7-8-11-14-17(21)19-15-18(2,3)22/h7-8,11,14,22H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)",CCCCCCC(=O)CCC=CC=CC(=O)NCC(C)(C)O,C18H31NO3,,309.230393852,FIGNHNKYVQYJHG,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum ailanthoides,806818.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum ailanthoides'],1,3,4.71995997428894
98,4374,-1,,,,0.0,MS1_match,OGGRSJFVXREKOR-CIUDSAMLSA-N,"InChI=1S/C11H22N2O3S/c1-4-7(2)9(11(15)16)13-10(14)8(12)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O,C11H22N2O3S,pos_2MFe,262.135113564,OGGRSJFVXREKOR,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
99,4374,-1,,,,0.0,MS1_match,PBOUVYGPDSARIS-IUCAKERBSA-N,"InChI=1S/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O,C11H22N2O3S,pos_2MFe,262.135113564,PBOUVYGPDSARIS,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
100,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-UHFFFAOYSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2",O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
101,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-ZDUSSCGKSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
102,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-ZDUSSCGKSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
103,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-ZDUSSCGKSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
104,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-ZDUSSCGKSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
105,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-UHFFFAOYSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2",O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
106,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-ZDUSSCGKSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
107,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-ZDUSSCGKSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
108,4374,-1,,,,0.0,MS1_match,FTVWIRXFELQLPI-ZDUSSCGKSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,C15H12O5,pos_1_1proton1ammonium,272.068473484,FTVWIRXFELQLPI,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
109,4374,-1,,,,0.0,MS1_match,YQHMWTPYORBCMF-UHFFFAOYSA-N,"InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H",O=C(C=Cc1ccc(O)cc1)c1c(O)cc(O)cc1O,C15H12O5,pos_1_1proton1ammonium,272.068473484,YQHMWTPYORBCMF,Shikimates and Phenylpropanoids,Flavonoids,Chalcones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
110,4374,-1,,,,0.0,MS1_match,YQHMWTPYORBCMF-ZZXKWVIFSA-N,"InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+",O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,C15H12O5,pos_1_1proton1ammonium,272.068473484,YQHMWTPYORBCMF,Shikimates and Phenylpropanoids,Flavonoids,Chalcones,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
111,4373,-1,,,,0.0,MS1_match,BAPAICNRGIBFJT-UHFFFAOYSA-O,"InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1",C[N+](C)(C)CCOC(O)=C1C=CC(=O)C=C1,C12H18NO3+,pos_2MHCH3CN,224.12811985609,BAPAICNRGIBFJT,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
112,4373,-1,,,,0.0,MS1_match,BAPAICNRGIBFJT-UHFFFAOYSA-O,"InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1",C[N+](C)(C)CCOC(O)=C1C=CC(=O)C=C1,C12H18NO3+,pos_2MHCH3CN,224.12811985609,BAPAICNRGIBFJT,,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
113,4370,95,Fatty acids,Fatty esters,Wax monoesters,0.58207506,ISDB,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.82830023765564
114,4369,-1,,,,0.0,MS1_match,FDHFJXKRMIVNCQ-CQBRDPJOSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37-,41-,51+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C4=N3)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,FDHFJXKRMIVNCQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
115,4369,-1,,,,0.0,MS1_match,CQIKWXUXPNUNDV-BJLCJBBZSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33+,37-,41+,51+/m1/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,CQIKWXUXPNUNDV,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
116,4369,-1,,,,0.0,MS1_match,DQVGVYRSVYCJRR-AXRVZGOCSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33-,37+,41+,51-/m1/s1",C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,DQVGVYRSVYCJRR,Alkaloids,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
117,4369,-1,,,,0.0,MS1_match,DQVGVYRSVYCJRR-AXRVZGOCSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33-,37+,41+,51-/m1/s1",C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,DQVGVYRSVYCJRR,Alkaloids,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
118,4369,-1,,,,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
119,4369,-1,,,,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
120,4364,218,Amino acids and Peptides,Small peptides,Aminoacids,0.9007962,ISDB,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,11.103184700012207
121,4364,218,Amino acids and Peptides,Small peptides,Aminoacids,0.9007962,ISDB,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,11.103184700012207
122,4364,218,Amino acids and Peptides,Small peptides,Aminoacids,0.9007962,ISDB,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,11.103184700012207
123,4364,218,Amino acids and Peptides,Small peptides,Aminoacids,0.9007962,ISDB,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,11.103184700012207
124,4361,-1,,,,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1proton,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
125,4360,525,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.5185246,ISDB,OYKAXBUWOIRLGF-VMBRNALUSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+",CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)O,C18H28O3,,292.203844756,OYKAXBUWOIRLGF,Fatty acids,Fatty acyls,Fatty ethers,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.574098348617554
126,4359,-1,,,,0.0,MS1_match,JLIDBLDQVAYHNE-YKALOCIXSA-N,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O,C15H20O4,pos_1_1proton1acetonitrile,264.13615912,JLIDBLDQVAYHNE,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
127,4356,18,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,DAMHTSCQIZTQEP-MNYNHIKTSA-N,"InChI=1S/C48H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)50-42-30-32-47-35-48(47)34-33-45(7)40(38(5)26-25-37(4)36(2)3)29-31-46(45,8)43(48)28-27-41(47)39(42)6/h10-11,13-14,16-17,36,38-43H,4,9,12,15,18-35H2,1-3,5-8H3/b11-10-,14-13-,17-16-/t38-,39+,40-,41+,42+,43+,45-,46+,47-,48+/m1/s1",C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C,C48H78O2,pos_1_minus1proton1calcium,686.6001817360001,DAMHTSCQIZTQEP,Terpenoids,Triterpenoids,Cycloartane triterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
128,4355,-1,,,,0.43795428,ISDB,KFTJQBMBWGAXNI-HCLFTBTMSA-N,"InChI=1S/C27H34O2/c1-24(2)21-11-13-27-12-10-20(26(4,29)17-27)15-22(27)25(21,3)16-19(23(24)28)14-18-8-6-5-7-9-18/h5-10,12,14,20-22,29H,11,13,15-17H2,1-4H3/b19-14+/t20-,21+,22-,25+,26-,27+/m0/s1",CC1(C)C(=O)/C(=C/c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3,C27H34O2,,390.255880328,KFTJQBMBWGAXNI,Terpenoids,Diterpenoids,Atisane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,0,5.751817107200623
129,4354,-1,,,,0.578706,ISDB,,,,,,,DRTHRWYJKFGBCU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.314824104309082
130,4352,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_1_1proton,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
131,4350,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.78424966,ISDB,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.636998653411865
132,4349,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ammonium,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
133,4349,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ammonium,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
134,4349,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ammonium,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
135,4349,-1,,,,0.0,MS1_match,XQZVZULJKVALRI-UHFFFAOYSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3",C[S+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1ethylamine,205.0595061,XQZVZULJKVALRI,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
136,4349,-1,,,,0.0,MS1_match,XQZVZULJKVALRI-LBPRGKRZSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1",C[S@+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1ethylamine,205.0595061,XQZVZULJKVALRI,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
137,4349,-1,,,,0.0,MS1_match,BBIXOODYWPFNDT-CIUDSAMLSA-N,"InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,C11H20N2O3,pos_1_minus1proton1magnesium,228.1473925,BBIXOODYWPFNDT,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
138,4348,204,Fatty acids,Fatty amides,Primary amides,0.38720998,ISDB,ZMLQVXILYPDTDA-UHFFFAOYSA-N,"InChI=1S/C15H31NO/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H2,16,17)",CC(C)CCCCCCCCCCCC(N)=O,C15H31NO,,241.240564612,ZMLQVXILYPDTDA,Fatty acids,Fatty amides,Primary amides,Bacillus pumilus,37567.0,['Bacteria'],['Unknown'],['Firmicutes'],['Bacilli'],['Bacillales'],['Bacillaceae'],['Unknown'],['Bacillus'],['Bacillus pumilus'],0,3,3.0488399267196655
139,4346,910,Fatty acids,Fatty acyls,Fatty alcohols,0.0,MS1_match,GJBXIPOYHVMPQJ-UHFFFAOYSA-N,"InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2",OCCCCCCCCCCCCCCCCO,C16H34O2,pos_1_1proton2acetonitrile,258.255880328,GJBXIPOYHVMPQJ,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
140,4345,-1,,,,0.0,MS1_match,QDZNKMGEHAHOTA-UHFFFAOYSA-N,"InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)",CSCCCCCCC(=O)C(=O)O,C9H16O3S,pos_2MNa,204.082015372,QDZNKMGEHAHOTA,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
141,4344,713,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MNa,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
142,4341,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.67094815,ISDB,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,9.68379259109497
143,4339,465,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.71061814,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.342472553253174
144,4339,465,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.71061814,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.342472553253174
145,4339,465,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.71061814,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.342472553253174
146,4336,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QBIPIEGWMMKSHS-UHFFFAOYSA-N,"InChI=1S/C7H13NS3/c1-10-6-4-3-5-8-7(9)11-2/h4,6H,3,5H2,1-2H3,(H,8,9)",CSC=CCCN=C(S)SC,C7H13NS3,pos_1_1proton1isopropanol,207.021012416,QBIPIEGWMMKSHS,Terpenoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
147,4336,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QBIPIEGWMMKSHS-GQCTYLIASA-N,"InChI=1S/C7H13NS3/c1-10-6-4-3-5-8-7(9)11-2/h4,6H,3,5H2,1-2H3,(H,8,9)/b6-4+",CS/C=C/CCN=C(S)SC,C7H13NS3,pos_1_1proton1isopropanol,207.021012416,QBIPIEGWMMKSHS,Terpenoids,,,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
148,4335,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_1_1proton,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
149,4335,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_1_1proton,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
150,4332,45,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_2MHCH3CN,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
151,4330,682,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1sodium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
152,4328,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Ligusticum striatum,3889924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum striatum'],4,1,6.4094765186309814
153,4328,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Scutellaria baicalensis,795166.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Unknown'],['Scutellaria'],['Scutellaria baicalensis'],4,1,6.4094765186309814
154,4328,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Asarum canadense,729868.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Aristolochiaceae'],['Unknown'],['Asarum'],['Asarum canadense'],4,1,6.4094765186309814
155,4328,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Apium graveolens,2472.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Apieae'],['Apium'],['Apium graveolens'],4,1,6.4094765186309814
156,4328,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica gigas,941676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica gigas'],4,1,6.4094765186309814
157,4328,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Conioselinum anthriscoides,200246.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum sinense'],4,1,6.4094765186309814
158,4328,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Levisticum officinale,130944.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Levisticum'],['Levisticum officinale'],4,1,6.4094765186309814
159,4328,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Ligusticum chuanxiong,200246.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum sinense'],4,1,6.4094765186309814
160,4328,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica sinensis,182228.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica sinensis'],4,1,6.4094765186309814
161,4328,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica acutiloba,944552.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica acutiloba'],4,1,6.4094765186309814
162,4328,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.47736913,ISDB,HJXMNVQARNZTEE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1OC(=O)c2ccccc21,C12H14O2,,190.099379688,HJXMNVQARNZTEE,Polyketides,Cyclic polyketides,Phthalide derivatives,Petroselinum crispum,2485.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Apieae'],['Petroselinum'],['Petroselinum crispum'],4,1,6.4094765186309814
163,4325,19,Fatty acids,Sphingolipids,Sphingoid bases,0.8053005,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,4.7212018966674805
164,4325,19,Fatty acids,Sphingolipids,Sphingoid bases,0.8053005,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,1,4.7212018966674805
165,4324,-1,,,,0.7427664,ISDB,QRGXNNLNKJPFIX-LBPRGKRZSA-N,"InChI=1S/C12H16O3/c1-9-4-6-11(7-5-9)12(3,14)8-15-10(2)13/h4-7,14H,8H2,1-3H3/t12-/m0/s1",CC(=O)OC[C@](C)(O)c1ccc(C)cc1,C12H16O3,,208.109944372,QRGXNNLNKJPFIX,Terpenoids,Sesquiterpenoids,Bisabolane sesquiterpenoids,Haplopappus remyanus,7599243.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Haplopappus'],['Haplopappus remyanus'],4,0,6.971065521240234
166,4320,374,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,GHOKWGTUZJEAQD-UHFFFAOYSA-N,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)",CC(C)(CO)C(O)C(=O)NCCC(=O)O,C9H17NO5,pos_2MFe,219.110672644,GHOKWGTUZJEAQD,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
167,4318,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,LNIQZRIHAMVRJA-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3",COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1,C16H12O4,pos_1_1proton1dmso,268.073558864,LNIQZRIHAMVRJA,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
168,4317,-1,,,,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1proton1ammonium,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
169,4315,-1,,,,0.23997307,ISDB,ZIYAVSIQJMDPSW-IWFYUHSVSA-N,"InChI=1S/C15H20O5/c1-5-8-4-9(16)6(2)10(8)14-11(13(18)12(5)17)7(3)15(19)20-14/h6-8,10-14,17-18H,1,4H2,2-3H3/t6-,7+,8+,10+,11-,12+,13-,14-/m1/s1",C=C1[C@H](O)[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H](C)C(=O)C[C@@H]12,C15H20O5,,280.13107374,ZIYAVSIQJMDPSW,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Volutaria tubuliflora,3894371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Volutaria'],['Volutaria tubuliflora'],1,0,1.9598922729492188
170,4314,51,Alkaloids,Pseudoalkaloids,Isoindole alkaloids,0.22971952,ISDB,XHARUSJPEBQZJG-NRFANRHFSA-N,"InChI=1S/C25H36ClNO5/c1-16(10-11-21(28)25(3,4)26)8-7-9-17(2)12-13-32-23-20(30-5)14-18-19(22(23)31-6)15-27-24(18)29/h8,12,14,21,28H,7,9-11,13,15H2,1-6H3,(H,27,29)/t21-/m0/s1",COc1cc2c(c(OC)c1OCC=C(C)CCC=C(C)CC[C@H](O)C(C)(C)Cl)CNC2=O,C25H36ClNO5,,465.228200932,XHARUSJPEBQZJG,Alkaloids,Pseudoalkaloids,Isoindole alkaloids,Aegiceras corniculatum,519879.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Primulaceae'],['Unknown'],['Aegiceras'],['Aegiceras corniculatum'],4,3,6.418878078460693
171,4312,378,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,ZGNBLKBZJBJFDG-UHFFFAOYSA-N,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)",C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O,C10H17NO6,pos_1_1sodium,247.105587264,ZGNBLKBZJBJFDG,Fatty acids,Fatty esters,Fatty acyl carnitines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
172,4309,-1,,,,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_2MFe,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
173,4309,-1,,,,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_2MFe,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
174,4309,-1,,,,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_2MFe,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
175,4309,-1,,,,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_2MFe,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0
176,4301,-1,,,,0.0,MS1_match,SITLTJHOQZFJGG-XPUUQOCRSA-N,"InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1",CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C10H18N2O5,pos_1_1potassium,246.121571676,SITLTJHOQZFJGG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
177,4301,-1,,,,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_2_2sodium,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
178,4301,-1,,,,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_2_2sodium,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
179,4301,-1,,,,0.0,MS1_match,ZVDPYSVOZFINEE-BQBZGAKWSA-N,"InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1",CC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O,C10H18N2O5,pos_1_1potassium,246.121571676,ZVDPYSVOZFINEE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
180,4300,-1,,,,0.0,MS1_match,NCMVOABPESMRCP-UHFFFAOYSA-N,"InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)",Nc1ccn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)n1,C9H14N3O7P,pos_1_1proton1ethylamine,307.056936418,NCMVOABPESMRCP,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
181,4297,-1,,,,0.0,MS1_match,WHUUTDBJXJRKMK-VKHMYHEASA-N,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",N[C@@H](CCC(=O)O)C(=O)O,C5H9NO4,pos_1_1proton1methanol,147.053157768,WHUUTDBJXJRKMK,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0
182,4295,-1,,,,0.0,MS1_match,YHWNASRGLKJRJJ-KRWDZBQOSA-N,"InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1",CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2,C20H20O5,pos_1_1proton,340.1310737399999,YHWNASRGLKJRJJ,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
183,4293,116,Terpenoids,Triterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,NKISQZKBGVJCKA-URWSZGRFSA-N,"InChI=1S/C17H20O9/c1-22-11-7-10(8-12(23-2)16(11)20)5-6-14(18)26-13(17(21)25-4)9-15(19)24-3/h5-8,13,20H,9H2,1-4H3/b6-5+/t13-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)OC,C17H20O9,pos_1_1proton1isopropanol,368.11073222,NKISQZKBGVJCKA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
184,4291,450,,,,0.44486448,ISDB,,,,,,,JMACEDIUUMWDIC,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.779457926750183
185,4286,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1proton1ammonium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
186,4286,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1proton1ammonium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
187,4286,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
188,4286,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
189,4284,-1,,,,0.0,MS1_match,OENHQHLEOONYIE-BVZAMQQESA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+",CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1,C40H56,pos_2_1magnesium,536.438201792,OENHQHLEOONYIE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
190,4284,-1,,,,0.0,MS1_match,OENHQHLEOONYIE-JLTXGRSLSA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,C40H56,pos_2_1magnesium,536.438201792,OENHQHLEOONYIE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
191,4284,-1,,,,0.0,MS1_match,OENHQHLEOONYIE-BVZAMQQESA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+",CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1,C40H56,pos_2_1magnesium,536.438201792,OENHQHLEOONYIE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
192,4284,-1,,,,0.0,MS1_match,OENHQHLEOONYIE-BVZAMQQESA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+",CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1,C40H56,pos_2_1magnesium,536.438201792,OENHQHLEOONYIE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
193,4284,-1,,,,0.0,MS1_match,ANVAOWXLWRTKGA-NTXLUARGSA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1",CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,C40H56,pos_2_1magnesium,536.438201792,ANVAOWXLWRTKGA,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
194,4284,-1,,,,0.0,MS1_match,ANVAOWXLWRTKGA-NTXLUARGSA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1",CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,C40H56,pos_2_1magnesium,536.438201792,ANVAOWXLWRTKGA,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
195,4284,-1,,,,0.0,MS1_match,ANVAOWXLWRTKGA-NTXLUARGSA-N,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1",CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,C40H56,pos_2_1magnesium,536.438201792,ANVAOWXLWRTKGA,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
196,4283,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.29579553,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,6.683182120323181
197,4282,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
198,4282,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_2MHNH3,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
199,4277,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1isopropanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
200,4277,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1isopropanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,1,6.5
201,4277,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1isopropanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,6.5
202,4273,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton2acetonitrile,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
203,4273,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton2acetonitrile,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
204,4273,-1,,,,0.0,MS1_match,XSNPKRVRWPBMKE-DPZJBDQQSA-N,"InChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13+,14-,15-,16-/m1/s1",O=C(Cc1c[nH]c2ccccc12)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO,C16H19NO7,pos_1_1proton1ethylamine,337.116151948,XSNPKRVRWPBMKE,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
205,4271,-1,,,,0.0,MS1_match,NISPVUDLMHQFRQ-MKIKIEMVSA-N,"InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1",CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C30H42O7,pos_2_1calcium,514.2930536839999,NISPVUDLMHQFRQ,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,0,6.0
206,4271,-1,,,,0.0,MS1_match,NISPVUDLMHQFRQ-MKIKIEMVSA-N,"InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1",CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C30H42O7,pos_2_1calcium,514.2930536839999,NISPVUDLMHQFRQ,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
207,4271,-1,,,,0.0,MS1_match,NISPVUDLMHQFRQ-MKIKIEMVSA-N,"InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1",CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C30H42O7,pos_2_1calcium,514.2930536839999,NISPVUDLMHQFRQ,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,0,6.0
208,4271,-1,,,,0.0,MS1_match,NISPVUDLMHQFRQ-MKIKIEMVSA-N,"InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1",CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C30H42O7,pos_2_1calcium,514.2930536839999,NISPVUDLMHQFRQ,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
209,4270,-1,,,,0.0,MS1_match,MQZIGYBFDRPAKN-UWFIBFSHSA-N,"InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O,C40H52O4,pos_2_2proton,596.386560144,MQZIGYBFDRPAKN,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
210,4266,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.770088,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,3,10.580352067947388
211,4266,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.770088,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,10.580352067947388
212,4266,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.770088,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,10.580352067947388
213,4266,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.770088,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,10.580352067947388
214,4266,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.770088,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.580352067947388
215,4264,-1,,,,0.0,MS1_match,NPFVOOAXDOBMCE-PLNGDYQASA-N,"InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-",CC/C=C\CCOC(C)=O,C8H14O2,pos_1_1proton,142.099379688,NPFVOOAXDOBMCE,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
216,4259,-1,,,,0.0,MS1_match,PYSODLWHFWCFLV-VJBFNVCUSA-N,"InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1",CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O,C28H44N2O8S,pos_1_minus1proton1magnesium,568.281837368,PYSODLWHFWCFLV,Fatty acids,Eicosanoids,Leukotrienes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
217,4258,19,Fatty acids,Sphingolipids,Sphingoid bases,0.5814857,ISDB,PKCDBAJESFUNQJ-BUWFCSEKSA-N,"InChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h3,6-7,15-16,18H,1,4-5,8-14,17H2,2H3/b7-6+/t15-,16+/m0/s1",C=CCC/C=C/CCCCCCC[C@@H](O)[C@H](C)N,C16H31NO,,253.240564612,PKCDBAJESFUNQJ,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,5.825942754745483
218,4254,381,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,UDMBCSSLTHHNCD-KQYNXXCUSA-N,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,C10H14N5O7P,pos_1_1proton,347.0630844179999,UDMBCSSLTHHNCD,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
219,4254,381,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,UDMBCSSLTHHNCD-KQYNXXCUSA-N,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,C10H14N5O7P,pos_1_1proton,347.0630844179999,UDMBCSSLTHHNCD,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
220,4252,-1,,,,0.0,MS1_match,UZRSWPNTHVIECF-UHFFFAOYSA-O,"InChI=1S/C44H50O25/c1-60-24-7-16(8-25(61-2)31(24)51)3-6-30(50)62-15-29-34(54)37(57)41(69-43-39(59)36(56)33(53)28(14-46)67-43)44(68-29)65-26-12-19-22(63-40(26)17-4-5-20(48)21(49)9-17)10-18(47)11-23(19)64-42-38(58)35(55)32(52)27(13-45)66-42/h3-12,27-29,32-39,41-46,52-59H,13-15H2,1-2H3,(H3-,47,48,49,50,51)/p+1",COc1cc(C=CC(=O)OCC2OC(Oc3cc4c(OC5OC(CO)C(O)C(O)C5O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)cc(OC)c1O,C44H51O25+,pos_2_2proton1ammonium,979.27139355209,UZRSWPNTHVIECF,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
221,4246,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MHCH3CN,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
222,4246,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MHCH3CN,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
223,4246,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MHCH3CN,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
224,4246,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,NJMGRJLQRLFQQX-HYXAFXHYSA-N,"InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-",CC(C)/C(=C/C(=O)O)C(=O)O,C7H10O4,pos_2MHNH3,158.0579088,NJMGRJLQRLFQQX,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
225,4245,123,Fatty acids,Glycerolipids,Dipeptides,0.0,MS1_match,JFTWMYLCKKDOGZ-GDYLYPIXSA-N,"InChI=1S/C51H80O17/c1-3-5-13-21-36-33(25-27-38(36)53)19-15-9-7-11-17-23-42(55)63-30-35(66-43(56)24-18-12-8-10-16-20-34-26-28-39(54)37(34)22-14-6-4-2)31-64-50-49(62)47(60)45(58)41(68-50)32-65-51-48(61)46(59)44(57)40(29-52)67-51/h5-6,13-14,25-28,33-37,40-41,44-52,57-62H,3-4,7-12,15-24,29-32H2,1-2H3/b13-5-,14-6-/t33-,34-,35+,36-,37-,40+,41+,44-,45-,46-,47-,48+,49+,50+,51-/m0/s1",CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC[C@H]1C=CC(=O)[C@H]1C/C=C\CC,C51H80O17,pos_2_1iron,964.5395511,JFTWMYLCKKDOGZ,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
226,4241,459,Fatty acids,Octadecanoids,Hydroxy fatty acids,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1sodium1acetonitrile,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
227,4240,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-PYTIZSGZSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21?,22-,23-,24?,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(C)[C@H](O)C(O)[C@@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
228,4240,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-KMQBRCISSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0
229,4240,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
230,4240,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
231,4240,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
232,4240,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
233,4240,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
234,4240,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
235,4240,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
236,4240,-1,,,,0.0,MS1_match,AQQFWSYLUDMDBP-ODEMIOGVSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,AQQFWSYLUDMDBP,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0
237,4240,-1,,,,0.0,MS1_match,HGWRKIOMUDWHHZ-WJRKJMBXSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-25(39)27(21(35)17(8-30)42-26)44-28-24(38)23(37)20(34)16(7-29)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24-,25+,26+,27+,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,HGWRKIOMUDWHHZ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
238,4240,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
239,4240,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
240,4240,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
241,4240,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
242,4239,579,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.58476293,ISDB,QHZLMUACJMDIAE-GOSISDBHSA-N,"InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C19H38O4,,330.27700969599994,QHZLMUACJMDIAE,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,8.839051723480225
243,4238,-1,,,,0.0,MS1_match,WZXOJFDWZWNRLN-UHFFFAOYSA-N,"InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2",C=CCCCCCN=C=S,C8H13NS,pos_1_minus1proton1calcium,155.076870416,WZXOJFDWZWNRLN,Fatty acids,Fatty acyls,Hydrocarbons,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
244,4232,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,KLFMLBSZQZVKDC-JMJILCHISA-N,"InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+/t16-/m0/s1",CC[C@H](O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O,C18H28O4,pos_2_1proton1sodium,308.198759376,KLFMLBSZQZVKDC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
245,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1acetonitrile,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
246,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,0,6.0
247,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum pulchellum,3933312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum pulchellum'],6,0,6.0
248,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum leptophyllum,3933187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum leptophyllum'],6,0,6.0
249,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum repandum,629479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum repandum'],6,0,6.0
250,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum inconspicuum,888060.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum inconspicuum'],6,0,6.0
251,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
252,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0
253,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
254,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
255,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
256,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
257,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
258,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
259,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
260,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1acetonitrile,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
261,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,0,6.0
262,4231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,0,6.0
263,4229,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_2MNa,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
264,4229,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_2MNa,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
265,4229,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_2MNa,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
266,4229,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_2MNa,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
267,4229,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_2MNa,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
268,4229,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_2MNa,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
269,4229,-1,,,,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_2MNa,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
270,4228,-1,,,,0.0,MS1_match,UGQMRVRMYYASKQ-KQYNXXCUSA-N,"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,C10H12N4O5,pos_1_1proton2acetonitrile,268.08076948400003,UGQMRVRMYYASKQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
271,4228,-1,,,,0.0,MS1_match,UGQMRVRMYYASKQ-KQYNXXCUSA-N,"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,C10H12N4O5,pos_1_1proton2acetonitrile,268.08076948400003,UGQMRVRMYYASKQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
272,4228,-1,,,,0.0,MS1_match,UBMDAKWARMURDL-FNORWQNLSA-N,"InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+",COc1cc(/C=C/C(=O)NCCCCNC(=N)N)ccc1O,C15H22N4O3,pos_1_minus1proton2sodium,306.169190564,UBMDAKWARMURDL,Alkaloids,Ornithine alkaloids,Polyamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
273,4226,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,UBQMBIFYXNOHMG-ITKZLYELSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C16H18O9,pos_1_1sodium,354.095082156,UBQMBIFYXNOHMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
274,4226,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,YAPSBOBZXRDEJO-ZYOFXKKJSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21)/b5-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)O,C16H18O9,pos_1_1sodium,354.095082156,YAPSBOBZXRDEJO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
275,4226,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
276,4226,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
277,4226,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
278,4226,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
279,4226,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
280,4226,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
281,4226,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
282,4226,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
283,4225,730,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
284,4225,730,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
285,4225,730,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
286,4225,730,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,VAWYEUIPHLMNNF-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,VAWYEUIPHLMNNF,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
287,4225,730,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,QWIZNVHXZXRPDR-WSCXOGSTSA-N,"InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.1690349439998,QWIZNVHXZXRPDR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
288,4225,730,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,ODEHMIGXGLNAKK-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,ODEHMIGXGLNAKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
289,4223,-1,,,,0.0,MS1_match,DCXYFEDJOCDNAF-REOHCLBHSA-N,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",NC(=O)C[C@H](N)C(=O)O,C4H8N2O3,pos_2MCH3CNNa,132.053492116,DCXYFEDJOCDNAF,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0
290,4222,-1,,,,0.0,MS1_match,GHVNFZFCNZKVNT-UHFFFAOYSA-N,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",CCCCCCCCCC(=O)O,C10H20O2,pos_2MCH3CNNa,172.14632988,GHVNFZFCNZKVNT,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
291,4222,-1,,,,0.0,MS1_match,GHVNFZFCNZKVNT-UHFFFAOYSA-N,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",CCCCCCCCCC(=O)O,C10H20O2,pos_2MCH3CNNa,172.14632988,GHVNFZFCNZKVNT,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
292,4222,-1,,,,0.0,MS1_match,GHVNFZFCNZKVNT-UHFFFAOYSA-N,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",CCCCCCCCCC(=O)O,C10H20O2,pos_2MCH3CNNa,172.14632988,GHVNFZFCNZKVNT,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
293,4222,-1,,,,0.0,MS1_match,GHVNFZFCNZKVNT-UHFFFAOYSA-N,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",CCCCCCCCCC(=O)O,C10H20O2,pos_2MCH3CNNa,172.14632988,GHVNFZFCNZKVNT,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
294,4221,-1,,,,0.0,MS1_match,QJPCKAJTLHDNCS-FBAXFMHRSA-N,"InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O5,pos_2MFe,390.2406241879999,QJPCKAJTLHDNCS,Terpenoids,Steroids,Cardenolides,Erysimum repandum,629479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum repandum'],6,0,6.0
295,4221,-1,,,,0.0,MS1_match,QJPCKAJTLHDNCS-FBAXFMHRSA-N,"InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O5,pos_2MFe,390.2406241879999,QJPCKAJTLHDNCS,Terpenoids,Steroids,Cardenolides,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0
296,4221,-1,,,,0.0,MS1_match,QJPCKAJTLHDNCS-FBAXFMHRSA-N,"InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O5,pos_2MFe,390.2406241879999,QJPCKAJTLHDNCS,Terpenoids,Steroids,Cardenolides,Erysimum repandum,629479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum repandum'],6,0,6.0
297,4221,-1,,,,0.0,MS1_match,QJPCKAJTLHDNCS-FBAXFMHRSA-N,"InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O5,pos_2MFe,390.2406241879999,QJPCKAJTLHDNCS,Terpenoids,Steroids,Cardenolides,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0
298,4221,-1,,,,0.0,MS1_match,FLMSQRUGSHIKCT-DDZQJACLSA-N,"InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1",C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O5,pos_2MFe,390.2406241879999,FLMSQRUGSHIKCT,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
299,4221,-1,,,,0.0,MS1_match,FLMSQRUGSHIKCT-DDZQJACLSA-N,"InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1",C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O5,pos_2MFe,390.2406241879999,FLMSQRUGSHIKCT,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
300,4221,-1,,,,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ethylamine,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
301,4221,-1,,,,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ethylamine,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
302,4221,-1,,,,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ethylamine,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
303,4221,-1,,,,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ethylamine,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
304,4219,294,Terpenoids,Small peptides,Dipeptides,0.3004476,ISDB,XWOBNBRUDDUEEY-UWVGGRQHSA-N,"InChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1",CC(C)C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,C12H20N4O3,,268.1535405,XWOBNBRUDDUEEY,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,8.701790452003479
305,4218,245,Shikimates and Phenylpropanoids,Small peptides,Flavanones,0.3218564,ISDB,,,,,,,PRBMFTCBZQEYOT,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.2874256372451782
306,4216,730,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
307,4216,730,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
308,4216,730,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
309,4216,730,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,VAWYEUIPHLMNNF-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,VAWYEUIPHLMNNF,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
310,4216,730,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,QWIZNVHXZXRPDR-WSCXOGSTSA-N,"InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.1690349439998,QWIZNVHXZXRPDR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
311,4216,730,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,ODEHMIGXGLNAKK-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,ODEHMIGXGLNAKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
312,4212,218,Amino acids and Peptides,Small peptides,Aminoacids,0.89029217,ISDB,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,11.061168670654297
313,4212,218,Amino acids and Peptides,Small peptides,Aminoacids,0.89029217,ISDB,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,11.061168670654297
314,4212,218,Amino acids and Peptides,Small peptides,Aminoacids,0.89029217,ISDB,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,11.061168670654297
315,4212,218,Amino acids and Peptides,Small peptides,Aminoacids,0.89029217,ISDB,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,11.061168670654297
316,4211,723,Shikimates and Phenylpropanoids,Lignans,Neolignans,0.0,MS1_match,NVVRMRVCLWOKDH-UHFFFAOYSA-N,"InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3",COc1cc(C(O)C(CO)Oc2c(OC)cc(C(O)C(O)CO)cc2OC)ccc1O,C21H28O10,pos_1_1proton1methanol,440.1682470959999,NVVRMRVCLWOKDH,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
317,4208,-1,,,,0.0,MS1_match,QUQPHWDTPGMPEX-YEDPJISVSA-N,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19-,21-,22+,23+,24-,25-,26+,27+,28+/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,C28H34O15,pos_2_2sodium,610.189770388,QUQPHWDTPGMPEX,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
318,4208,-1,,,,0.0,MS1_match,QUQPHWDTPGMPEX-YEDPJISVSA-N,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19-,21-,22+,23+,24-,25-,26+,27+,28+/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,C28H34O15,pos_2_2sodium,610.189770388,QUQPHWDTPGMPEX,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
319,4208,-1,,,,0.0,MS1_match,ARGKVCXINMKCAZ-UZRWAPQLSA-N,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O,C28H34O15,pos_2_2sodium,610.189770388,ARGKVCXINMKCAZ,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
320,4208,-1,,,,0.0,MS1_match,ARGKVCXINMKCAZ-HAXTVYHKSA-N,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10?,17?,19?,21?,22?,23?,24?,25?,26?,27-,28?/m0/s1",COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O[C@@H]4OC(C)C(O)C(O)C4O)cc3O2)cc1O,C28H34O15,pos_2_2sodium,610.189770388,ARGKVCXINMKCAZ,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
321,4207,543,Terpenoids,Sesquiterpenoids,Pinane monoterpenoids,0.0,MS1_match,DCSCXTJOXBUFGB-YUMQZZPRSA-N,"InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8-/m0/s1",CC1=CC(=O)[C@@H]2C[C@@H]1C2(C)C,C10H14O,pos_1_1proton1methanol,150.104465068,DCSCXTJOXBUFGB,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
322,4207,543,Terpenoids,Sesquiterpenoids,Pinane monoterpenoids,0.0,MS1_match,KMRMUZKLFIEVAO-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3",CC1(C)C2CC=C(C=O)C1C2,C10H14O,pos_1_1proton1methanol,150.104465068,KMRMUZKLFIEVAO,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
323,4203,-1,,,,0.34384134,ISDB,HOPILPCNVMYYFM-UTBUEMAESA-N,"InChI=1S/C20H31NO/c1-14-7-11-21-16(14)12-17-18(3)8-5-6-15(2)20(18,13-22)10-9-19(17,21)4/h6-7,16-17,22H,5,8-13H2,1-4H3/t16-,17+,18+,19+,20-/m0/s1",CC1=CCN2[C@H]1C[C@H]1[C@@]2(C)CC[C@]2(CO)C(C)=CCC[C@]12C,C20H31NO,,301.240564612,HOPILPCNVMYYFM,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Thelepogon elegans,83454.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Poales'],['Poaceae'],['Andropogoneae'],['Thelepogon'],['Thelepogon elegans'],4,0,5.375365376472473
324,4202,-1,,,,0.0,MS1_match,DVWSXZIHSUZZKJ-YSTUJMKBSA-N,"InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,C19H32O2,pos_1_minus1proton1iron,292.240230264,DVWSXZIHSUZZKJ,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
325,4202,-1,,,,0.0,MS1_match,DVWSXZIHSUZZKJ-YSTUJMKBSA-N,"InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,C19H32O2,pos_1_minus1proton1iron,292.240230264,DVWSXZIHSUZZKJ,Fatty acids,Fatty esters,Wax monoesters,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
326,4202,-1,,,,0.0,MS1_match,CBMYJHIOYJEBSB-UHFFFAOYSA-N,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3",CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2O,C19H32O2,pos_1_minus1proton1iron,292.240230264,CBMYJHIOYJEBSB,Terpenoids,Steroids,Androstane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
327,4201,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_2MFe,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
328,4201,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_2MFe,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
329,4201,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
330,4201,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
331,4201,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_2MFe,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
332,4201,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_2MFe,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
333,4201,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
334,4201,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
335,4201,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
336,4201,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
337,4201,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
338,4201,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
339,4201,-1,,,,0.0,MS1_match,WZNJWVWKTVETCG-YFKPBYRVSA-N,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1",N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O,C8H10N2O4,pos_2MHNH3,198.0640568,WZNJWVWKTVETCG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
340,4199,-1,,,,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1proton,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
341,4198,380,Fatty acids,Docosanoids,N-acyl amines,0.23608486,ISDB,DBUTWWBBBQFAJO-GVJFXGEUSA-N,"InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h3-5,7-8,10-11,14-15,17-18,20H,1,6,9,12-13,16,19H2,2H3/b5-4-,8-7-,11-10-,15-14+/t17-,18-/m0/s1",C=C/C=C\C/C=C\C/C=C\CC/C=C/C[C@H](O)[C@H](C)N,C18H29NO,,275.224914548,DBUTWWBBBQFAJO,Fatty acids,Docosanoids,,Pseudodistoma crucigaster,103242.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma crucigaster'],2,2,3.9443394541740417
342,4197,-1,,,,0.0,MS1_match,LIOOJQZRNLJKMU-HHMSBIESSA-N,"InChI=1S/C15H20O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,6,11-21H,5,7H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H20O8,pos_1_1sodium,328.1158176,LIOOJQZRNLJKMU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
343,4197,-1,,,,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_2MH,175.048941416,HBVIMVJTUQNSEP,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
344,4197,-1,,,,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_2MH,175.048941416,HBVIMVJTUQNSEP,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0
345,4197,-1,,,,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_2MH,175.048941416,HBVIMVJTUQNSEP,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0
346,4193,420,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
347,4193,420,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
348,4193,420,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
349,4193,420,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
350,4193,420,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1proton1ethylamine,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
351,4193,420,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
352,4193,420,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
353,4193,420,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
354,4192,212,Fatty acids,Octadecanoids,Other Octadecanoids,0.6635474,ISDB,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,9.154189586639404
355,4190,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,PHOQVHQSTUBQQK-SQOUGZDYSA-N,"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C6H10O6,pos_1_1proton1isopropanol,178.04773804,PHOQVHQSTUBQQK,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
356,4189,549,Fatty acids,Fatty acyls,Hydrocarbons,0.7377289,ISDB,JEBIMSVVDVTZIY-UHFFFAOYSA-N,"InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,17H,2-5,8,11-16H2,1H3",CCCCCC=CCC=CCCCCCCC=O,C17H30O,,250.22966558,JEBIMSVVDVTZIY,Fatty acids,Fatty acyls,Fatty aldehydes,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,2,7.950915575027466
357,4187,-1,,,,0.7266969,ISDB,,,,,,,BWKILASWCLJPBO,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.906787633895874
358,4185,30,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.5372197,ISDB,GLFSTVQYXPOBGJ-UHFFFAOYSA-N,"InChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22/h2-17H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCC(=O)C(=O)O,C19H36O3,,312.266445012,GLFSTVQYXPOBGJ,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,8.648878812789917
359,4184,-1,,,,0.76569664,ISDB,UBQMBIFYXNOHMG-ITKZLYELSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C16H18O9,,354.095082156,UBQMBIFYXNOHMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,9.06278657913208
360,4182,319,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,0.7933667,ISDB,DCVUNQKEVPAWQP-UHFFFAOYSA-N,"InChI=1S/C24H37NO2/c1-16(2)18-8-11-22(3)17-7-12-23-10-5-6-19(23)24(22,13-9-20(26)27-4)21(18)25(14-17)15-23/h6,16-18,21H,5,7-15H2,1-4H3",COC(=O)CCC12C3=CCCC34CCC3CN(C4)C1C(C(C)C)CCC32C,C24H37NO2,,371.282429424,DCVUNQKEVPAWQP,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,Daphniphyllum teijsmannii,6043925.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Daphniphyllaceae'],['Unknown'],['Daphniphyllum'],['Daphniphyllum teijsmannii'],4,3,8.673466682434082
361,4181,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1sodium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
362,4181,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1sodium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
363,4179,-1,,,,0.2463963,ISDB,,,,,,,RESRNMIXCOXYHQ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.9855852127075195
364,4178,-1,,,,0.0,MS1_match,VOXZDWNPVJITMN-WKUFJEKOSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O,C18H24O2,pos_2MMg,272.177630008,VOXZDWNPVJITMN,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
365,4177,-1,,,,0.5226207,ISDB,KQBASRSRJMDOBH-GOSISDBHSA-N,"InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-18-13-17-14-19(23-2)15-21(22)20(17)16-24-18/h14-15,18,22H,3-13,16H2,1-2H3/t18-/m1/s1",CCCCCCCCCCC[C@@H]1Cc2cc(OC)cc(O)c2CO1,C21H34O3,,334.250794948,KQBASRSRJMDOBH,Polyketides,Chromanes,Azaphilones,Ononis natrix,1072855.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Trifolieae'],['Ononis'],['Ononis natrix'],4,0,6.090482711791992
366,4176,-1,,,,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_minus1proton1calcium,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
367,4173,-1,,,,0.62451726,ISDB,PTSMDILTYWXXSJ-SECBINFHSA-N,"InChI=1S/C12H14O/c1-9-4-2-5-10-6-3-7-11(13)8-12(9)10/h3,6-9H,2,4-5H2,1H3/t9-/m1/s1",C[C@@H]1CCCc2cccc(=O)cc21,C12H14O,,174.104465068,PTSMDILTYWXXSJ,,,,Grindelia hirsutula,278958.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Grindelia'],['Grindelia hirsutula'],4,0,6.4980690479278564
368,4172,412,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,VQHSOMBJVWLPSR-WUJBLJFYSA-N,"InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1",OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,C12H24O11,pos_2_1proton1sodium,344.131861588,VQHSOMBJVWLPSR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
369,4171,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,9.033941507339478
370,4171,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.033941507339478
371,4171,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,9.033941507339478
372,4171,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,9.033941507339478
373,4171,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,9.033941507339478
374,4171,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,9.033941507339478
375,4171,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.033941507339478
376,4171,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,9.033941507339478
377,4171,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,1,9.033941507339478
378,4171,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,9.033941507339478
379,4171,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,9.033941507339478
380,4171,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6334854,ISDB,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,9.033941507339478
381,4164,86,Alkaloids,Pseudoalkaloids,Capsaicins and Capsaicinoids,0.724977,ISDB,BXBVPYSHEOQGHP-UHFFFAOYSA-N,"InChI=1S/C17H26O4/c1-13(2)7-5-4-6-8-17(19)21-12-14-9-10-15(18)16(11-14)20-3/h9-11,13,18H,4-8,12H2,1-3H3",COc1cc(COC(=O)CCCCCC(C)C)ccc1O,C17H26O4,,294.183109312,BXBVPYSHEOQGHP,Alkaloids,Pseudoalkaloids,Capsaicins and Capsaicinoids,Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,3,8.399908065795898
382,4163,38,Alkaloids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,AHWQTWBZNABQTO-HBJVGIJOSA-N,"InChI=1S/C14H15NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-11,13-17,19H,6H2/t10-,11-,13-,14-/m1/s1",O=C1[C@@H](O)[C@H](Oc2c[nH]c3ccccc23)O[C@H](CO)[C@H]1O,C14H15NO6,pos_1_1proton1methanol,293.0899372,AHWQTWBZNABQTO,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
383,4161,-1,,,,0.3533477,ISDB,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.413390755653381
384,4159,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PUPKKEQDLNREIM-QNSQPKOQSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0
385,4159,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PUPKKEQDLNREIM-VKUWDBPGSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20-,21+,22-,23-,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.16355564,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
386,4159,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PUPKKEQDLNREIM-UHFFFAOYSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
387,4159,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PUPKKEQDLNREIM-QNSQPKOQSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0
388,4159,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PUPKKEQDLNREIM-QNSQPKOQSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
389,4159,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PUPKKEQDLNREIM-QNSQPKOQSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0
390,4159,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PUPKKEQDLNREIM-VKUWDBPGSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20-,21+,22-,23-,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.16355564,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
391,4159,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PUPKKEQDLNREIM-UHFFFAOYSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
392,4159,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PUPKKEQDLNREIM-QNSQPKOQSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0
393,4159,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PUPKKEQDLNREIM-QNSQPKOQSA-N,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.1635556399999,PUPKKEQDLNREIM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
394,4159,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,RPMNUQRUHXIGHK-SBDOOABHSA-N,"InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18-,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C27H30O14,pos_2_2sodium,578.16355564,RPMNUQRUHXIGHK,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
395,4159,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KZWTWJUDNUMDPQ-FIEZUJDJSA-N,"InChI=1S/C27H30O14/c1-10-18(31)20(33)21(34)27(38-10)40-24-15(30)9-37-26(22(24)35)41-25-19(32)13-5-4-12(28)8-16(13)39-23(25)11-3-6-14(29)17(7-11)36-2/h3-8,10,15,18,20-22,24,26-31,33-35H,9H2,1-2H3/t10-,15-,18-,20+,21+,22+,24-,26-,27-/m1/s1",COc1cc(-c2oc3cc(O)ccc3c(=O)c2O[C@H]2OC[C@@H](O)[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)ccc1O,C27H30O14,pos_2_2sodium,578.16355564,KZWTWJUDNUMDPQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabis allionii,3931320.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis allionii'],6,0,6.0
396,4159,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KZWTWJUDNUMDPQ-FIEZUJDJSA-N,"InChI=1S/C27H30O14/c1-10-18(31)20(33)21(34)27(38-10)40-24-15(30)9-37-26(22(24)35)41-25-19(32)13-5-4-12(28)8-16(13)39-23(25)11-3-6-14(29)17(7-11)36-2/h3-8,10,15,18,20-22,24,26-31,33-35H,9H2,1-2H3/t10-,15-,18-,20+,21+,22+,24-,26-,27-/m1/s1",COc1cc(-c2oc3cc(O)ccc3c(=O)c2O[C@H]2OC[C@@H](O)[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)ccc1O,C27H30O14,pos_2_2sodium,578.16355564,KZWTWJUDNUMDPQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
397,4156,-1,,,,0.26258016,ISDB,UGSHXVXFFPLXBZ-YCIZVOMOSA-N,"InChI=1S/C14H22O4/c1-9-5-6-13(10(2)7-17-11(3)15)14(9)8-18-12(4)16/h7,9,13-14H,5-6,8H2,1-4H3/b10-7+/t9-,13-,14+/m0/s1",CC(=O)O/C=C(\C)[C@@H]1CC[C@H](C)[C@H]1COC(C)=O,C14H22O4,,254.151809184,UGSHXVXFFPLXBZ,Terpenoids,,,Nepeta ciliaris,6082678.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Mentheae'],['Nepeta'],['Nepeta ciliaris'],4,0,5.050320625305176
398,4153,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
399,4153,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
400,4153,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
401,4153,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
402,4153,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
403,4153,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
404,4153,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,GVOWHGSUZUUUDR-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3",CNc1ccccc1C(=O)OC,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,GVOWHGSUZUUUDR,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
405,4153,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
406,4153,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
407,4152,-1,,,,0.0,MS1_match,ZGNBLKBZJBJFDG-UHFFFAOYSA-N,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)",C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O,C10H17NO6,pos_1_1sodium,247.105587264,ZGNBLKBZJBJFDG,Fatty acids,Fatty esters,Fatty acyl carnitines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
408,4151,-1,,,,0.0,MS1_match,JLIDBLDQVAYHNE-YKALOCIXSA-N,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O,C15H20O4,pos_1_1proton1ethylamine,264.13615912,JLIDBLDQVAYHNE,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
409,4150,-1,,,,0.0,MS1_match,VAFNMNRKDDAKRM-LLVKDONJSA-N,"InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1",O=C(O)C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C14H14N2O5,pos_1_1proton1isopropanol,290.090271548,VAFNMNRKDDAKRM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
410,4150,-1,,,,0.0,MS1_match,OMSJCIOTCFHSIT-KNUOEEMSSA-N,"InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1",O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12,C15H15NO6,pos_1_1proton1ethylamine,305.0899372,OMSJCIOTCFHSIT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
411,4148,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,GUAFOGOEJLSQBT-UHFFFAOYSA-N,"InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3",COc1cc2ccc(=O)oc2cc1OC,C11H10O4,pos_1_1proton,206.0579088,GUAFOGOEJLSQBT,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
412,4147,525,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.5940068,ISDB,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.87602710723877
413,4146,514,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,URNVSZVQLKHKDE-JSAMJCSDSA-N,"InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,C28H48O3,pos_1_1proton1methanol,432.360345396,URNVSZVQLKHKDE,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
414,4146,514,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,UJGZOSZMMQGHPD-UHFFFAOYSA-N,"InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,C28H48O3,pos_1_1proton1methanol,432.360345396,UJGZOSZMMQGHPD,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
415,4145,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,FELJDCNGZFDUNR-WDSKDSINSA-N,"InChI=1S/C8H14N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1",C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O,C8H14N2O3,pos_2MK,186.100442308,FELJDCNGZFDUNR,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
416,4142,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,PHOQVHQSTUBQQK-SQOUGZDYSA-N,"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C6H10O6,pos_1_1proton1isopropanol,178.04773804,PHOQVHQSTUBQQK,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
417,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
418,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
419,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
420,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
421,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
422,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
423,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
424,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
425,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
426,4136,-1,,,,0.0,MS1_match,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
427,4136,-1,,,,0.0,MS1_match,CFFZDZCDUFSOFZ-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",O=C(O)Cc1ccc(O)c(O)c1,C8H8O4,pos_1_1proton,168.042258736,CFFZDZCDUFSOFZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
428,4136,-1,,,,0.0,MS1_match,IGMNYECMUMZDDF-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",O=C(O)Cc1cc(O)ccc1O,C8H8O4,pos_1_1proton,168.042258736,IGMNYECMUMZDDF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
429,4136,-1,,,,0.0,MS1_match,QMPHZIPNNJOWQI-UHFFFAOYSA-N,"InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)",O=C(C=Cc1ccc(O)c(O)c1)OC1CC(C(=O)O)=CC(O)C1O,C16H16O8,pos_2_2proton,336.084517472,QMPHZIPNNJOWQI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
430,4136,-1,,,,0.0,MS1_match,QMPHZIPNNJOWQI-UHFFFAOYSA-N,"InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)",O=C(C=Cc1ccc(O)c(O)c1)OC1CC(C(=O)O)=CC(O)C1O,C16H16O8,pos_2_2proton,336.084517472,QMPHZIPNNJOWQI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
431,4135,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1acetonitrile,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
432,4135,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1acetonitrile,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
433,4134,-1,,,,0.0,MS1_match,XEHLLUQVSRLWMH-MZYWCHDMSA-N,"InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11+,12+,13-,16+/m0/s1",CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C16H23N5O5,pos_1_1sodium,365.169918836,XEHLLUQVSRLWMH,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
434,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
435,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
436,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
437,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
438,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
439,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
440,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
441,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
442,4134,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
443,4131,-1,,,,0.0,MS1_match,QIQXTHQIDYTFRH-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCCCC(=O)O,C18H36O2,pos_1_1proton1ammonium,284.271530392,QIQXTHQIDYTFRH,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
444,4131,-1,,,,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1ethylamine,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
445,4131,-1,,,,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1ethylamine,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
446,4131,-1,,,,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1ethylamine,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
447,4131,-1,,,,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1ethylamine,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
448,4131,-1,,,,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1ethylamine,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
449,4131,-1,,,,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1ethylamine,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
450,4131,-1,,,,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1ethylamine,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
451,4131,-1,,,,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1ethylamine,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
452,4131,-1,,,,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1ethylamine,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
453,4131,-1,,,,0.0,MS1_match,XUSRQFSIUJWCKT-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-2,19-20H,3-18H2",OCCCCCCCCC=CCCCCCCCCO,C18H36O2,pos_1_1proton1ammonium,284.271530392,XUSRQFSIUJWCKT,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
454,4131,-1,,,,0.0,MS1_match,HUEBIMLTDXKIPR-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3",CCCCCCCCCCCCCCCCC(=O)OC,C18H36O2,pos_1_1proton1ammonium,284.271530392,HUEBIMLTDXKIPR,Fatty acids,Fatty esters,Wax monoesters,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
455,4131,-1,,,,0.0,MS1_match,QIQXTHQIDYTFRH-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCCCC(=O)O,C18H36O2,pos_1_1proton1ammonium,284.271530392,QIQXTHQIDYTFRH,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
456,4131,-1,,,,0.0,MS1_match,QIQXTHQIDYTFRH-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCCCC(=O)O,C18H36O2,pos_1_1proton1ammonium,284.271530392,QIQXTHQIDYTFRH,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
457,4131,-1,,,,0.0,MS1_match,QIQXTHQIDYTFRH-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCCCC(=O)O,C18H36O2,pos_1_1proton1ammonium,284.271530392,QIQXTHQIDYTFRH,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
458,4131,-1,,,,0.0,MS1_match,QIQXTHQIDYTFRH-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCCCC(=O)O,C18H36O2,pos_1_1proton1ammonium,284.271530392,QIQXTHQIDYTFRH,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
459,4131,-1,,,,0.0,MS1_match,QIQXTHQIDYTFRH-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCCCC(=O)O,C18H36O2,pos_1_1proton1ammonium,284.271530392,QIQXTHQIDYTFRH,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
460,4131,-1,,,,0.0,MS1_match,QIQXTHQIDYTFRH-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCCCC(=O)O,C18H36O2,pos_1_1proton1ammonium,284.271530392,QIQXTHQIDYTFRH,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
461,4131,-1,,,,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1ethylamine,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
462,4131,-1,,,,0.0,MS1_match,YIWUKEYIRIRTPP-UHFFFAOYSA-N,"InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3",CCCCC(CC)CO,C8H18O,pos_2MHCH3CN,130.135765196,YIWUKEYIRIRTPP,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
463,4126,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
464,4126,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ethylamine,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
465,4126,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
466,4126,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5
467,4126,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
468,4126,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ethylamine,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
469,4126,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
470,4126,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5
471,4125,-1,,,,0.0,MS1_match,ATKWJXUJUNLTFU-UHFFFAOYSA-N,"InChI=1S/C8H7NOS/c10-8-3-1-7(2-4-8)5-9-6-11/h1-4,10H,5H2",Oc1ccc(CN=C=S)cc1,C8H7NOS,pos_2MNa,165.024834844,ATKWJXUJUNLTFU,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
472,4124,475,,,,0.53080195,ISDB,,,,,,,UHWYQXNZIBLESO,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.1232078075408936
473,4123,-1,,,,0.0,MS1_match,NFNVDJGXRFEYTK-YUMQZZPRSA-N,"InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t7-,8-/m0/s1",CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,C11H20N2O5,pos_1_1potassium,260.13722174,NFNVDJGXRFEYTK,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
474,4122,-1,,,,0.0,MS1_match,VUMZOPMHFVDIMF-NLLHOBBWSA-N,"InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1",C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1ccccc12,C29H28N4,pos_1_1proton1ammonium,432.231396896,VUMZOPMHFVDIMF,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
475,4121,-1,,,,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_1_1proton1ethylamine,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
476,4121,-1,,,,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_1_1proton1ethylamine,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
477,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
478,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
479,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0
480,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis tenuifolia,281545.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
481,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis muralis,958794.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
482,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis simplex,893182.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
483,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis viminea,869404.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
484,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
485,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
486,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0
487,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
488,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
489,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,0,6.0
490,4119,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1proton1isopropanol,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
491,4119,-1,,,,0.0,MS1_match,JGUZGNYPMHHYRK-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3",COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1,C16H12O7,pos_1_1proton1isopropanol,316.058302724,JGUZGNYPMHHYRK,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
492,4118,-1,,,,0.36154848,ISDB,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.4461939334869385
493,4118,-1,,,,0.36154848,ISDB,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,7.4461939334869385
494,4118,-1,,,,0.36154848,ISDB,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,7.4461939334869385
495,4117,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,CWLVBFJCJXHUCF-RNPYNJAESA-N,"InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13+",C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C,C16H26,pos_2_2sodium,218.203450832,CWLVBFJCJXHUCF,Fatty acids,Fatty acyls,Hydrocarbons,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
496,4114,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,VAFNMNRKDDAKRM-LLVKDONJSA-N,"InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1",O=C(O)C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C14H14N2O5,pos_1_1proton,290.090271548,VAFNMNRKDDAKRM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
497,4113,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,JYZJYKOZGGEXSX-UHFFFAOYSA-N,"InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)",CCCCCCCCCCCCC(O)C(=O)O,C14H28O3,pos_1_1proton1ammonium,244.203844756,JYZJYKOZGGEXSX,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
498,4112,-1,,,,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1sodium,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
499,4109,204,Fatty acids,Fatty amides,Primary amides,0.6440669,ISDB,OOCSVLHOTKHEFZ-UHFFFAOYSA-N,"InChI=1S/C20H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H2,21,22)",CCCCCCCCCCCCCCCCCCCC(N)=O,C20H41NO,,311.318814932,OOCSVLHOTKHEFZ,Fatty acids,Fatty amides,Primary amides,Annona glabra,209798.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Annoneae'],['Annona'],['Annona glabra'],1,3,5.07626748085022
500,4107,-1,,,,0.0,MS1_match,XQZVZULJKVALRI-UHFFFAOYSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3",C[S+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_2MH,205.0595061,XQZVZULJKVALRI,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
501,4107,-1,,,,0.0,MS1_match,XQZVZULJKVALRI-LBPRGKRZSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1",C[S@+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_2MH,205.0595061,XQZVZULJKVALRI,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
502,4106,-1,,,,0.0,MS1_match,PMTMAFAPLCGXGK-JMTMCXQRSA-N,"InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1",CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O,C18H28O3,pos_1_1proton1methanol,292.203844756,PMTMAFAPLCGXGK,Fatty acids,Octadecanoids,12-oxophytodienoic acid metabolites,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
503,4106,-1,,,,0.0,MS1_match,OYKAXBUWOIRLGF-VMBRNALUSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+",CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)O,C18H28O3,pos_1_1proton1methanol,292.203844756,OYKAXBUWOIRLGF,Fatty acids,Fatty acyls,Fatty ethers,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
504,4106,-1,,,,0.0,MS1_match,ACHDMUPTZYZIGR-CUHSZNQNSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+",CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O,C18H28O3,pos_1_1proton1methanol,292.203844756,ACHDMUPTZYZIGR,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
505,4105,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.57217836,ISDB,TUHVEAJXIMEOSA-UHFFFAOYSA-N,"InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",N=C(N)NCCCC(=O)O,C5H11N3O2,,145.085126592,TUHVEAJXIMEOSA,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,10.788713455200195
506,4104,-1,,,,0.0,MS1_match,QUHBMPWUMIMBBG-VPKAFMRMSA-N,"InChI=1S/C19H24O8/c1-7-4-17-6-18(7,26)10(21)3-9(17)19-5-8(20)13(22)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10-,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O8,pos_1_1proton1dmso,380.147117728,QUHBMPWUMIMBBG,Terpenoids,Diterpenoids,Gibberellins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
507,4104,-1,,,,0.0,MS1_match,QUHBMPWUMIMBBG-VPKAFMRMSA-N,"InChI=1S/C19H24O8/c1-7-4-17-6-18(7,26)10(21)3-9(17)19-5-8(20)13(22)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10-,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O8,pos_1_1proton1dmso,380.147117728,QUHBMPWUMIMBBG,Terpenoids,Diterpenoids,Gibberellins,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
508,4102,-1,,,,0.0,MS1_match,CFCKXIASHFYSNP-MLHZHTGQSA-N,"InChI=1S/C32H55N5O7/c1-11-20(5)26-30(42)35(9)22(7)27(39)33-16-15-25(38)44-24(18-19(3)4)29(41)37-17-13-14-23(37)28(40)34-32(8,21(6)12-2)31(43)36(26)10/h19-24,26H,11-18H2,1-10H3,(H,33,39)(H,34,40)/t20-,21+,22-,23-,24+,26-,32-/m0/s1",CC[C@@H](C)[C@]1(C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O,C32H55N5O7,pos_2_2proton3acetonitrile,621.4101491,CFCKXIASHFYSNP,Amino acids and Peptides,Oligopeptides,Cyclic peptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
509,4099,-1,,,,0.0,MS1_match,YVOCTABTPCVYNG-UHFFFAOYSA-N,"InChI=1S/C12H18O4/c1-9(10(2)8-12(15)16)6-4-3-5-7-11(13)14/h1-8H2,(H,13,14)(H,15,16)",C=C(CCCCCC(=O)O)C(=C)CC(=O)O,C12H18O4,pos_1_1proton1ethylamine,226.120509056,YVOCTABTPCVYNG,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
510,4099,-1,,,,0.0,MS1_match,RZGFUGXQKMEMOO-BSANDHCLSA-N,"InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1",O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO,C12H18O4,pos_1_1proton1ethylamine,226.120509056,RZGFUGXQKMEMOO,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
511,4098,713,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MNa,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
512,4097,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_1_1proton1ethylamine,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
513,4097,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_1_1proton1ethylamine,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
514,4093,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-PYTIZSGZSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21?,22-,23-,24?,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(C)[C@H](O)C(O)[C@@H]2O)ccc1O,C28H32O16,pos_1_1sodium,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
515,4093,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-KMQBRCISSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1sodium,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0
516,4093,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
517,4093,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
518,4093,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
519,4093,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
520,4093,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
521,4093,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
522,4093,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
523,4093,-1,,,,0.0,MS1_match,AQQFWSYLUDMDBP-ODEMIOGVSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_1_1sodium,624.169034944,AQQFWSYLUDMDBP,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0
524,4093,-1,,,,0.0,MS1_match,HGWRKIOMUDWHHZ-WJRKJMBXSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-25(39)27(21(35)17(8-30)42-26)44-28-24(38)23(37)20(34)16(7-29)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24-,25+,26+,27+,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_1_1sodium,624.169034944,HGWRKIOMUDWHHZ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
525,4093,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_1_1sodium,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
526,4093,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
527,4093,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_1_1sodium,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
528,4093,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_1_1sodium,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
529,4088,-1,,,,0.24765277,ISDB,BJULECFFERYMOK-GABKIWGSSA-N,"InChI=1S/C38H69N7O8/c1-10-12-13-14-15-16-17-18-30(47)39-21-31(48)40-22-32(49)43-29(20-26(5)6)35(51)45-38(8,9)37(53)41-23-33(50)44-34(27(7)11-2)36(52)42-28(24-46)19-25(3)4/h15-16,25-29,34,46H,10-14,17-24H2,1-9H3,(H,39,47)(H,40,48)(H,41,53)(H,42,52)(H,43,49)(H,44,50)(H,45,51)/b16-15-/t27-,28-,29-,34-/m0/s1",CCCCC/C=C\CCC(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CO)CC(C)C)[C@@H](C)CC,C38H69N7O8,,751.520762168,BJULECFFERYMOK,Amino acids and Peptides,Oligopeptides,Peptaibols,Trichoderma viride,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.9906110763549805
530,4085,-1,,,,0.0,MS1_match,VOXZDWNPVJITMN-WKUFJEKOSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O,C18H24O2,pos_2MMg,272.177630008,VOXZDWNPVJITMN,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
531,4084,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.8478097,ISDB,OIIJXQMSEYQDDI-UHFFFAOYSA-N,"InChI=1S/C13H18/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h7-8,10H,4-6H2,1-3H3",Cc1ccc(C)c2c1CCCC2C,C13H18,,174.140850576,OIIJXQMSEYQDDI,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,8.891238689422607
532,4083,-1,,,,0.0,MS1_match,FNZLKVNUWIIPSJ-UHNVWZDZSA-N,"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1",O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O,C5H11O8P,pos_1_1proton1acetonitrile,230.019153942,FNZLKVNUWIIPSJ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
533,4080,-1,,,,0.25871772,ISDB,NXIXBHMKUKUWCV-VSGBNLITSA-N,"InChI=1S/C29H36O/c1-23(2)10-9-15-26-17-20-28(29(30)21-18-25-13-7-4-8-14-25)27(22-26)19-16-24-11-5-3-6-12-24/h3-8,10-14,17,27-28H,9,15-16,18-22H2,1-2H3/t27-,28-/m1/s1",CC(C)=CCCC1=CC[C@@H](C(=O)CCc2ccccc2)[C@H](CCc2ccccc2)C1,C29H36O,,400.276615772,NXIXBHMKUKUWCV,Terpenoids,,,Alpinia officinarum,477388.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Alpinia'],['Alpinia officinarum'],4,0,5.034870862960815
534,4077,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
535,4077,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
536,4077,-1,,,,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
537,4077,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
538,4077,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
539,4077,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ammonium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
540,4077,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ammonium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
541,4077,-1,,,,0.0,MS1_match,FQPIJXGAKOKCQL-FUEXJSSKSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-14(19)23-12(8-13(17)18)15(20)22-2/h3-7,12,16H,8H2,1-2H3,(H,17,18)/b6-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(OC)c1,C15H16O8,pos_1_1proton1ammonium,324.084517472,FQPIJXGAKOKCQL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
542,4077,-1,,,,0.0,MS1_match,CTGMCYNSUYQXFH-FVOPLDGLSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-13(17)23-12(15(19)20)8-14(18)22-2/h3-7,12,16H,8H2,1-2H3,(H,19,20)/b6-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)O,C15H16O8,pos_1_1proton1ammonium,324.084517472,CTGMCYNSUYQXFH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
543,4077,-1,,,,0.0,MS1_match,PMKQSEYPLQIEAY-UHFFFAOYSA-N,"InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)",O=C(O)CC(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O,C13H12O8,pos_1_1proton1ethylamine,296.053217344,PMKQSEYPLQIEAY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
544,4077,-1,,,,0.0,MS1_match,PMKQSEYPLQIEAY-XCRNYIDWSA-N,"InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,C13H12O8,pos_1_1proton1ethylamine,296.053217344,PMKQSEYPLQIEAY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
545,4077,-1,,,,0.0,MS1_match,PMKQSEYPLQIEAY-XCRNYIDWSA-N,"InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,C13H12O8,pos_1_1proton1ethylamine,296.053217344,PMKQSEYPLQIEAY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
546,4077,-1,,,,0.0,MS1_match,KGXOHVOUKNLUNP-OWTLIXCDSA-N,"InChI=1S/C14H15NO7/c16-6-14(20)12(18)10(17)11(22-14)13(19)21-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-12,15-18,20H,6H2/t10-,11+,12+,14-/m1/s1",O=C(Oc1c[nH]c2ccccc12)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,C14H15NO7,pos_1_1proton1methanol,309.08485182,KGXOHVOUKNLUNP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
547,4076,-1,,,,0.66759646,ISDB,GGJRAQULURVTAJ-LVTNFWOSSA-N,"InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO,C21H36O4,,352.261359632,GGJRAQULURVTAJ,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.670385837554932
548,4075,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.66836435,ISDB,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,9.673457384109497
549,4074,19,Fatty acids,Sphingolipids,Sphingoid bases,0.6987452,ISDB,MIZMWVRZUWPMBI-UHFFFAOYSA-N,"InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h14-19H,2-13H2,1H3,(H2,21,22)",CCCCCCCCCCCCCC=CC=CC=CC(N)=O,C20H35NO,,305.27186474,MIZMWVRZUWPMBI,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,1,4.294980764389038
550,4073,-1,,,,0.0,MS1_match,FKBRNPNAUOXZMQ-QLCVYAKKSA-N,"InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H13NO6,pos_1_1proton1methanol,279.074287136,FKBRNPNAUOXZMQ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
551,4069,-1,,,,0.7005722,ISDB,HZBRTYLAHHYKNB-RDGPPVDQSA-N,"InChI=1S/C19H35NO/c1-2-3-4-5-9-17-11-10-16-8-6-7-13-19(16)14-12-18(15-21)20(17)19/h16-18,21H,2-15H2,1H3/t16-,17+,18-,19-/m0/s1",CCCCCC[C@@H]1CC[C@@H]2CCCC[C@]23CC[C@@H](CO)N13,C19H35NO,,293.27186474,HZBRTYLAHHYKNB,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Clavelina lepadiformis,941454.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Clavelinidae'],['Unknown'],['Clavelina'],['Clavelina lepadiformis'],2,0,4.802288770675659
552,4066,-1,,,,0.22022423,ISDB,,,,,,,KXLLUVVNYPFZTI,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.8808969259262085
553,4065,534,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,VQCJUVLBCCMWJY-JSGCOSHPSA-N,"InChI=1S/C20H26N4O7S/c1-31-15-4-2-3-13-18(15)11(7-22-13)9-32-10-14(19(28)23-8-17(26)27)24-16(25)6-5-12(21)20(29)30/h2-4,7,12,14,22H,5-6,8-10,21H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t12-,14-/m0/s1",COc1cccc2[nH]cc(CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c12,C20H26N4O7S,pos_2_2proton2acetonitrile,466.152220172,VQCJUVLBCCMWJY,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
554,4061,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,6.5
555,4061,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5
556,4061,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,SECPZKHBENQXJG-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)",CCCCCCC=CCCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
557,4061,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,NJTVGRDDFBKQLU-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h8-9H,2-7,10-15H2,1H3,(H,17,18)",CCCCCCCC=CCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,NJTVGRDDFBKQLU,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
558,4059,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,JQOHKCDMINQZRV-WDSKDSINSA-N,"InChI=1S/C9H15N3O4/c10-7(13)4-6(9(15)16)12-8(14)5-2-1-3-11-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16)/t5-,6-/m0/s1",NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O,C9H15N3O4,pos_2MH,229.10625596,JQOHKCDMINQZRV,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
559,4058,-1,,,,0.50192124,ISDB,GSLVTONCLQJXSA-UHFFFAOYSA-N,"InChI=1S/C20H28O/c1-13(2)17-11-14-7-8-18-15(6-5-9-20(18,3)4)10-16(14)12-19(17)21/h6,11-13,18,21H,5,7-10H2,1-4H3",CC(C)c1cc2c(cc1O)CC1=CCCC(C)(C)C1CC2,C20H28O,,284.214015516,GSLVTONCLQJXSA,Terpenoids,Diterpenoids,Icetexane diterpenoids,Uvaria klaineana,3867763.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Uvarieae'],['Uvaria'],['Uvaria klaineana'],4,0,6.007684946060181
560,4058,-1,,,,0.50192124,ISDB,GSLVTONCLQJXSA-GOSISDBHSA-N,"InChI=1S/C20H28O/c1-13(2)17-11-14-7-8-18-15(6-5-9-20(18,3)4)10-16(14)12-19(17)21/h6,11-13,18,21H,5,7-10H2,1-4H3/t18-/m1/s1",CC(C)c1cc2c(cc1O)CC1=CCCC(C)(C)[C@@H]1CC2,C20H28O,,284.214015516,GSLVTONCLQJXSA,Terpenoids,Diterpenoids,Icetexane diterpenoids,Salvia przewalskii,547902.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Mentheae'],['Salvia'],['Salvia przewalskii'],4,0,6.007684946060181
561,4054,863,Amino acids and Peptides,Small peptides,Apocarotenoids(ε-),0.0,MS1_match,PBUXMVYWOSKHMF-WDSKDSINSA-N,"InChI=1S/C8H16N2O4S/c1-15-3-2-6(8(13)14)10-7(12)5(9)4-11/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1",CSCC[C@H](NC(=O)[C@@H](N)CO)C(=O)O,C8H16N2O4S,pos_1_1proton1ethylamine,236.083077992,PBUXMVYWOSKHMF,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
562,4052,-1,,,,0.0,MS1_match,YJWLCIANOBCQGW-HZJYTTRNSA-N,"InChI=1S/C25H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-23H2,1H3,(H,26,27)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1,C25H39NO,pos_1_minus1proton1calcium,369.303164868,YJWLCIANOBCQGW,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
563,4051,-1,,,,0.0,MS1_match,QUTYKIXIUDQOLK-PRJMDXOYSA-N,"InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1",C=C(O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)C(=O)O,C10H13O10P,pos_1_1proton2acetonitrile,324.024633246,QUTYKIXIUDQOLK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
564,4050,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,BZUNJUAMQZRJIP-UHFFFAOYSA-N,"InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18)",O=C(O)CCCCCCCCCCCCCCO,C15H30O3,pos_1_1proton1ethylamine,258.21949482,BZUNJUAMQZRJIP,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
565,4048,-1,,,,0.40620232,ISDB,NCYCYZXNIZJOKI-OVSJKPMPSA-N,"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1,C20H28O,,284.214015516,NCYCYZXNIZJOKI,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Galleria mellonella,952256.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Pyralidae'],['Unknown'],['Galleria'],['Galleria mellonella'],5,0,6.624809265136719
566,4046,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.0,MS1_match,MEGPURSNXMUDAE-RLMOJYMMSA-N,"InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m0/s1",CN1[C@@H]2C[C@@H]3C[C@H]1[C@H](O)[C@H]2O3,C8H13NO2,pos_1_1proton1isopropanol,155.094628656,MEGPURSNXMUDAE,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
567,4045,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.8326983,ISDB,WHFHDVDXYKOSKI-UHFFFAOYSA-N,"InChI=1S/C10H12/c1-3-9-5-7-10(4-2)8-6-9/h3,5-8H,1,4H2,2H3",C=Cc1ccc(CC)cc1,C10H12,,132.093900384,WHFHDVDXYKOSKI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Magnolia kobus,664531.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Magnoliaceae'],['Unknown'],['Magnolia'],['Magnolia kobus'],4,3,8.830793142318726
568,4044,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,WHOOUMGHGSPMGR-UHFFFAOYSA-N,"InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2",O=CCc1c[nH]c2ccccc12,C10H9NO,pos_1_1proton1acetonitrile,159.068413908,WHOOUMGHGSPMGR,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
569,4044,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NHIWCWBJAOXUBB-JTQLQIEISA-N,"InChI=1S/C10H9NO/c1-2-4-9-7(3-1)8(5-11-9)10-6-12-10/h1-5,10-11H,6H2/t10-/m0/s1",c1ccc2c([C@@H]3CO3)c[nH]c2c1,C10H9NO,pos_1_1proton1acetonitrile,159.068413908,NHIWCWBJAOXUBB,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
570,4043,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
571,4043,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
572,4043,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
573,4043,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
574,4043,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
575,4043,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
576,4043,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
577,4043,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
578,4043,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
579,4043,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
580,4043,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
581,4043,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton2acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
582,4042,-1,,,,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
583,4042,-1,,,,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
584,4042,-1,,,,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
585,4042,-1,,,,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
586,4042,-1,,,,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
587,4042,-1,,,,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
588,4042,-1,,,,0.0,MS1_match,FXLOVSHXALFLKQ-UHFFFAOYSA-N,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3",Cc1ccc(C=O)cc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,FXLOVSHXALFLKQ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
589,4042,-1,,,,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
590,4042,-1,,,,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
591,4040,-1,,,,0.0,MS1_match,NFNVDJGXRFEYTK-YUMQZZPRSA-N,"InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t7-,8-/m0/s1",CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,C11H20N2O5,pos_1_minus1proton1calcium,260.13722174,NFNVDJGXRFEYTK,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
592,4038,676,Terpenoids,Steroids,Cholestane steroids,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,8.014388799667358
593,4038,676,Terpenoids,Steroids,Cholestane steroids,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.014388799667358
594,4038,676,Terpenoids,Steroids,Cholestane steroids,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,8.014388799667358
595,4038,676,Terpenoids,Steroids,Cholestane steroids,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,8.014388799667358
596,4038,676,Terpenoids,Steroids,Cholestane steroids,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,8.014388799667358
597,4038,676,Terpenoids,Steroids,Cholestane steroids,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,8.014388799667358
598,4038,676,Terpenoids,Steroids,Cholestane steroids,0.5035972,ISDB,DPUOLQHDNGRHBS-UHFFFAOYSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)",CCCCCCCCC=CCCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,8.014388799667358
599,4038,676,Terpenoids,Steroids,Cholestane steroids,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.014388799667358
600,4038,676,Terpenoids,Steroids,Cholestane steroids,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.014388799667358
601,4038,676,Terpenoids,Steroids,Cholestane steroids,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Crambe hispanica,430389.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe hispanica'],6,0,8.014388799667358
602,4038,676,Terpenoids,Steroids,Cholestane steroids,0.5035972,ISDB,DPUOLQHDNGRHBS-KTKRTIGZSA-N,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,C22H42O2,,338.318480584,DPUOLQHDNGRHBS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,8.014388799667358
603,4037,-1,,,,0.7384961,ISDB,SXRYQQFROYXBDQ-UHFFFAOYSA-N,"InChI=1S/C16H14O6/c1-7-4-11(21-3)13(17)15-12(7)9-5-8(20-2)6-10(16(18)19)14(9)22-15/h4-6,17H,1-3H3,(H,18,19)",COc1cc(C(=O)O)c2oc3c(O)c(OC)cc(C)c3c2c1,C16H14O6,,302.079038168,SXRYQQFROYXBDQ,Polyketides,Aromatic polyketides,Usnic acid and derivatives,Allium porrum,748378.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Amaryllidaceae'],['Allieae'],['Allium'],['Allium ampeloprasum'],4,0,6.953984498977661
604,4037,-1,,,,0.7384961,ISDB,SXRYQQFROYXBDQ-UHFFFAOYSA-N,"InChI=1S/C16H14O6/c1-7-4-11(21-3)13(17)15-12(7)9-5-8(20-2)6-10(16(18)19)14(9)22-15/h4-6,17H,1-3H3,(H,18,19)",COc1cc(C(=O)O)c2oc3c(O)c(OC)cc(C)c3c2c1,C16H14O6,,302.079038168,SXRYQQFROYXBDQ,Polyketides,Aromatic polyketides,Usnic acid and derivatives,Allium ampeloprasum,748378.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Amaryllidaceae'],['Allieae'],['Allium'],['Allium ampeloprasum'],4,0,6.953984498977661
605,4037,-1,,,,0.7384961,ISDB,SXRYQQFROYXBDQ-UHFFFAOYSA-N,"InChI=1S/C16H14O6/c1-7-4-11(21-3)13(17)15-12(7)9-5-8(20-2)6-10(16(18)19)14(9)22-15/h4-6,17H,1-3H3,(H,18,19)",COc1cc(C(=O)O)c2oc3c(O)c(OC)cc(C)c3c2c1,C16H14O6,,302.079038168,SXRYQQFROYXBDQ,Polyketides,Aromatic polyketides,Usnic acid and derivatives,Allium obliquum,34203.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Amaryllidaceae'],['Allieae'],['Allium'],['Allium obliquum'],4,0,6.953984498977661
606,4036,-1,,,,0.0,MS1_match,IXQKXEUSCPEQRD-DKRGWESNSA-N,"InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H46O8,pos_1_1sodium,558.3192684319998,IXQKXEUSCPEQRD,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
607,4036,-1,,,,0.0,MS1_match,IXQKXEUSCPEQRD-DKRGWESNSA-N,"InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H46O8,pos_1_1sodium,558.3192684319998,IXQKXEUSCPEQRD,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
608,4034,-1,,,,0.29561985,ISDB,FPITUXIDBIAZPP-HTRCEHHLSA-N,"InChI=1S/C8H10O5/c9-5-1-2-8(13,4-7(11)12)6(10)3-5/h1-2,6,10,13H,3-4H2,(H,11,12)/t6-,8-/m1/s1",O=C(O)C[C@]1(O)C=CC(=O)C[C@H]1O,C8H10O5,,186.05282342,FPITUXIDBIAZPP,,,,Senecio scandens,742757.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Senecio'],['Senecio scandens'],4,0,5.182479381561279
609,4034,-1,,,,0.29561985,ISDB,FPITUXIDBIAZPP-HTRCEHHLSA-N,"InChI=1S/C8H10O5/c9-5-1-2-8(13,4-7(11)12)6(10)3-5/h1-2,6,10,13H,3-4H2,(H,11,12)/t6-,8-/m1/s1",O=C(O)C[C@]1(O)C=CC(=O)C[C@H]1O,C8H10O5,,186.05282342,FPITUXIDBIAZPP,,,,Delairea odorata,304648.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Delairea'],['Delairea odorata'],4,0,5.182479381561279
610,4034,-1,,,,0.29561985,ISDB,FPITUXIDBIAZPP-HTRCEHHLSA-N,"InChI=1S/C8H10O5/c9-5-1-2-8(13,4-7(11)12)6(10)3-5/h1-2,6,10,13H,3-4H2,(H,11,12)/t6-,8-/m1/s1",O=C(O)C[C@]1(O)C=CC(=O)C[C@H]1O,C8H10O5,,186.05282342,FPITUXIDBIAZPP,,,,Senecio scandens var. incisus,282890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Senecio'],['Senecio scandens'],4,0,5.182479381561279
611,4033,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,VHOLZZKNEBBHTH-YUMQZZPRSA-N,"InChI=1S/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O,C11H16N4O5,pos_1_1sodium,284.112069612,VHOLZZKNEBBHTH,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
612,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UHFFFAOYSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3",CC=C(C)C(=O)OCC1CCN2CCC(O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Senecio conzattii,7609064.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Senecio'],['Senecio conzattii'],4,1,7.337632179260254
613,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UKOLHGAESA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12?/m1/s1",C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@@H](O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Senecio macedonicus,688686.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Senecio'],['Senecio macedonicus'],4,1,7.337632179260254
614,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-JUUAVEPRSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3+/t10-,11-,12?/m1/s1",C/C=C(\C)C(=O)OC[C@H]1CCN2CC[C@@H](O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Ipomoea hederifolia,928064.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Convolvulaceae'],['Ipomoeeae'],['Ipomoea'],['Ipomoea hederifolia'],4,1,7.337632179260254
615,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-YHTXKQJMSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12-/m1/s1",C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@@H](O)[C@@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Senecio ovatus,3899381.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Arnoglossum'],['Arnoglossum ovatum'],4,1,7.337632179260254
616,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-JTPMTOLCSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1",C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@H](O)[C@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Farfugium japonicum,619957.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Farfugium'],['Farfugium japonicum'],4,1,7.337632179260254
617,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-CSZIUDOQSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12+/m1/s1",C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@@H](O)[C@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Jacobaea aquatica,117022.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Jacobaea'],['Jacobaea aquatica'],4,1,7.337632179260254
618,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UHFFFAOYSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3",CC=C(C)C(=O)OCC1CCN2CCC(O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Senecio aquaticus,117022.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Jacobaea'],['Jacobaea aquatica'],4,1,7.337632179260254
619,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UHFFFAOYSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3",CC=C(C)C(=O)OCC1CCN2CCC(O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Castilleja rhexifolia,937416.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Orobanchaceae'],['Pedicularideae'],['Castilleja'],['Castilleja rhexiifolia'],4,1,7.337632179260254
620,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-YHTXKQJMSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12-/m1/s1",C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@@H](O)[C@@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Senecio chrysocoma,6056879.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Senecio'],['Senecio chrysocoma'],4,1,7.337632179260254
621,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-JTPMTOLCSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1",C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@H](O)[C@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Ligularia fischeri,619951.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia fischeri'],4,1,7.337632179260254
622,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UHFFFAOYSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3",CC=C(C)C(=O)OCC1CCN2CCC(O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Senecio serra,794350.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Senecio'],['Senecio serra'],4,1,7.337632179260254
623,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UHFFFAOYSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3",CC=C(C)C(=O)OCC1CCN2CCC(O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Senecio hydrophilus,3899493.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Senecio'],['Senecio hydrophilus'],4,1,7.337632179260254
624,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UBVZEVQESA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12-/m1/s1",C/C=C(/C)C(=O)OC[C@H]1CCN2CC[C@H](O)[C@@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Pittocaulon praecox,711405.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Pittocaulon'],['Pittocaulon praecox'],4,1,7.337632179260254
625,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-UHFFFAOYSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3",CC=C(C)C(=O)OCC1CCN2CCC(O)C12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Delairea odorata,304648.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Delairea'],['Delairea odorata'],4,1,7.337632179260254
626,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-FZJWOPFUSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m0/s1",C/C=C(/C)C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Pittocaulon bombycophole,5794279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Pittocaulon'],['Pittocaulon bombycophole'],4,1,7.337632179260254
627,4031,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.70940804,ISDB,FOWFFDPFIJUTGG-FZJWOPFUSA-N,"InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m0/s1",C/C=C(/C)C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@@H]12,C13H21NO3,,239.152143532,FOWFFDPFIJUTGG,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Pittocaulon hintonii,5739580.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Pittocaulon'],['Pittocaulon hintonii'],4,1,7.337632179260254
628,4028,19,Fatty acids,Sphingolipids,Sphingoid bases,0.71213657,ISDB,OJISWRZIEWCUBN-QIRCYJPOSA-N,"InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO,C20H34O,,290.260965708,OJISWRZIEWCUBN,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Ectatomma ruidum,48019.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Formicidae'],['Ectatommini'],['Ectatomma'],['Ectatomma ruidum'],4,0,6.848546266555786
629,4027,-1,,,,0.0,MS1_match,MAMOVOLEJFMGEH-UHFFFAOYSA-N,"InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)25-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,25,26)",CCCCCCCCCCCCCCCCC(=O)NCc1ccccc1,C24H41NO,pos_1_minus1proton1iron,359.318814932,MAMOVOLEJFMGEH,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
630,4026,-1,,,,0.6717097,ISDB,JDVDGNAHTZMMBI-UHFFFAOYSA-N,"InChI=1S/C21H36O3/c1-5-7-8-9-10-11-12-13-14-15-16-19-17(3)20(22)18(6-2)21(23-4)24-19/h5-16H2,1-4H3",CCCCCCCCCCCCc1oc(OC)c(CC)c(=O)c1C,C21H36O3,,336.266445012,JDVDGNAHTZMMBI,Polyketides,Cyclic polyketides,4-pyrone derivatives,Podolepis rugata,24091.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Gnaphalieae'],['Podolepis'],['Podolepis rugata'],4,0,6.686838865280151
631,4020,-1,,,,0.0,MS1_match,CBFCDTFDPHXCNY-UHFFFAOYSA-N,"InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3",CCCCCCCCCCCCCCCCCCCC,C20H42,pos_1_minus1proton2sodium,282.328651344,CBFCDTFDPHXCNY,Fatty acids,Fatty acyls,Hydrocarbons,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
632,4020,-1,,,,0.0,MS1_match,CBFCDTFDPHXCNY-UHFFFAOYSA-N,"InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3",CCCCCCCCCCCCCCCCCCCC,C20H42,pos_1_minus1proton2sodium,282.328651344,CBFCDTFDPHXCNY,Fatty acids,Fatty acyls,Hydrocarbons,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
633,4020,-1,,,,0.0,MS1_match,CBFCDTFDPHXCNY-UHFFFAOYSA-N,"InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3",CCCCCCCCCCCCCCCCCCCC,C20H42,pos_1_minus1proton2sodium,282.328651344,CBFCDTFDPHXCNY,Fatty acids,Fatty acyls,Hydrocarbons,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
634,4019,654,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Purine nucleos(t)ides,0.0,MS1_match,WUUGFSXJNOTRMR-UHFFFAOYSA-N,"InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)",CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,C11H15N5O3S,pos_1_1proton,297.08956034,WUUGFSXJNOTRMR,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
635,4017,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MHVYWTXXZIFXDT-YGNOGLJPSA-N,"InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O4,pos_2MCa,316.16745924799994,MHVYWTXXZIFXDT,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
636,4017,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MHVYWTXXZIFXDT-YGNOGLJPSA-N,"InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O4,pos_2MCa,316.16745924799994,MHVYWTXXZIFXDT,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
637,4017,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MHVYWTXXZIFXDT-YGNOGLJPSA-N,"InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O4,pos_2MCa,316.16745924799994,MHVYWTXXZIFXDT,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
638,4017,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MHVYWTXXZIFXDT-YGNOGLJPSA-N,"InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O4,pos_2MCa,316.16745924799994,MHVYWTXXZIFXDT,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
639,4017,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MHVYWTXXZIFXDT-YGNOGLJPSA-N,"InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O4,pos_2MCa,316.16745924799994,MHVYWTXXZIFXDT,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
640,4017,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MHVYWTXXZIFXDT-YGNOGLJPSA-N,"InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O4,pos_2MCa,316.16745924799994,MHVYWTXXZIFXDT,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
641,4016,-1,,,,0.0,MS1_match,HQHCYKULIHKCEB-UHFFFAOYSA-N,"InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)",O=C(O)CCCCCCCCCCCCC(=O)O,C14H26O4,pos_1_1proton1acetonitrile,258.183109312,HQHCYKULIHKCEB,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
642,4012,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-LURJTMIESA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1",C[C@](O)(CCO)CC(=O)O,C6H12O4,pos_2MK,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
643,4012,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)",CC(O)(CCO)CC(=O)O,C6H12O4,pos_2MK,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
644,4012,-1,,,,0.0,MS1_match,JWFRNGYBHLBCMB-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3",CC(O)C(O)C(O)CC=O,C6H12O4,pos_2MK,148.073558864,JWFRNGYBHLBCMB,Carbohydrates,Saccharides,Monosaccharides,Erysimum perofskianum,888138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum perofskianum'],6,0,6.0
645,4009,218,Amino acids and Peptides,Small peptides,Aminoacids,0.5412059,ISDB,MXNRLFUSFKVQSK-QMMMGPOBSA-O,"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",C[N+](C)(C)CCCC[C@H](N)C(=O)O,C9H21N2O2+,,189.15975433209,MXNRLFUSFKVQSK,Amino acids and Peptides,Small peptides,Aminoacids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,7.664823532104492
646,4009,218,Amino acids and Peptides,Small peptides,Aminoacids,0.5412059,ISDB,MXNRLFUSFKVQSK-QMMMGPOBSA-O,"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",C[N+](C)(C)CCCC[C@H](N)C(=O)O,C9H21N2O2+,,189.15975433209,MXNRLFUSFKVQSK,Amino acids and Peptides,Small peptides,Aminoacids,Ardisia crenata,776705.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Primulaceae'],['Unknown'],['Ardisia'],['Ardisia crenata'],4,3,7.664823532104492
647,4009,218,Amino acids and Peptides,Small peptides,Aminoacids,0.5412059,ISDB,MXNRLFUSFKVQSK-QMMMGPOBSA-O,"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",C[N+](C)(C)CCCC[C@H](N)C(=O)O,C9H21N2O2+,,189.15975433209,MXNRLFUSFKVQSK,Amino acids and Peptides,Small peptides,Aminoacids,Psychotria punctata,171145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Psychotrieae'],['Psychotria'],['Psychotria punctata'],4,3,7.664823532104492
648,4009,218,Amino acids and Peptides,Small peptides,Aminoacids,0.5412059,ISDB,MXNRLFUSFKVQSK-QMMMGPOBSA-O,"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",C[N+](C)(C)CCCC[C@H](N)C(=O)O,C9H21N2O2+,,189.15975433209,MXNRLFUSFKVQSK,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,7.664823532104492
649,4005,156,Amino acids and Peptides,Small peptides,Aminoacids,0.5482869,ISDB,VCKPUUFAIGNJHC-LURJTMIESA-N,"InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1",Nc1c(O)cccc1C(=O)C[C@H](N)C(=O)O,C10H12N2O4,,224.079706864,VCKPUUFAIGNJHC,Amino acids and Peptides,Small peptides,Aminoacids,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,3,8.693147659301758
650,3999,-1,,,,0.0,MS1_match,OQMZNAMGEHIHNN-CMDGGOBGSA-N,"InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+",CCC(/C=C/C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C)C(C)C,C29H46O,pos_1_minus1proton1iron,410.354866092,OQMZNAMGEHIHNN,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
651,3999,-1,,,,0.0,MS1_match,OQMZNAMGEHIHNN-CMDGGOBGSA-N,"InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+",CCC(/C=C/C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C)C(C)C,C29H46O,pos_1_minus1proton1iron,410.354866092,OQMZNAMGEHIHNN,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
652,3999,-1,,,,0.0,MS1_match,LCFUUGFUQQAYMY-UHFFFAOYSA-N,"InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-27-25(15-17-29(23,24)6)28(5)16-9-8-10-22(28)18-26(27)30/h8,10,18-21,23-25,27H,7,9,11-17H2,1-6H3",CCC(CCC(C)C1CCC2C3C(=O)C=C4C=CCCC4(C)C3CCC12C)C(C)C,C29H46O,pos_1_minus1proton1iron,410.354866092,LCFUUGFUQQAYMY,Terpenoids,Steroids,Stigmastane steroids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
653,3999,-1,,,,0.0,MS1_match,LCFUUGFUQQAYMY-UHFFFAOYSA-N,"InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-27-25(15-17-29(23,24)6)28(5)16-9-8-10-22(28)18-26(27)30/h8,10,18-21,23-25,27H,7,9,11-17H2,1-6H3",CCC(CCC(C)C1CCC2C3C(=O)C=C4C=CCCC4(C)C3CCC12C)C(C)C,C29H46O,pos_1_minus1proton1iron,410.354866092,LCFUUGFUQQAYMY,Terpenoids,Steroids,Stigmastane steroids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
654,3997,-1,,,,0.0,MS1_match,PVXWBKJKWJZGQJ-DZQJYWQESA-N,"InChI=1S/C16H20N2O6/c19-8-11-13(20)14(21)15(22)16(24-11)23-10-3-1-9(2-4-10)7-12-17-5-6-18-12/h1-6,11,13-16,19-22H,7-8H2,(H,17,18)/t11-,13+,14+,15-,16-/m1/s1",OC[C@H]1O[C@@H](Oc2ccc(Cc3ncc[nH]3)cc2)[C@H](O)[C@@H](O)[C@H]1O,C16H20N2O6,pos_2MFe,336.13213636,PVXWBKJKWJZGQJ,Alkaloids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
655,3997,-1,,,,0.0,MS1_match,IHQDGXUYTSZGOG-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3",CSCCCCN=C=S,C6H11NS2,pos_2MHCH3CN,161.033291352,IHQDGXUYTSZGOG,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
656,3997,-1,,,,0.0,MS1_match,IHQDGXUYTSZGOG-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3",CSCCCCN=C=S,C6H11NS2,pos_2MHCH3CN,161.033291352,IHQDGXUYTSZGOG,,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
657,3997,-1,,,,0.0,MS1_match,IHQDGXUYTSZGOG-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3",CSCCCCN=C=S,C6H11NS2,pos_2MHCH3CN,161.033291352,IHQDGXUYTSZGOG,,,,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
658,3997,-1,,,,0.0,MS1_match,FUCWJZPPDWREHP-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3",CSCCCCSC#N,C6H11NS2,pos_2MHCH3CN,161.033291352,FUCWJZPPDWREHP,,,,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
659,3997,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1sodium1acetonitrile,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
660,3997,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1sodium1acetonitrile,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
661,3997,-1,,,,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1sodium1acetonitrile,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
662,3997,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1sodium1acetonitrile,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
663,3997,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1sodium1acetonitrile,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
664,3996,118,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,ZHZKWZJLUNXOSN-UHFFFAOYSA-N,"InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3",CC(C)C(C)CC(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,C28H50O2,pos_1_1proton1ethylamine,418.38108084,ZHZKWZJLUNXOSN,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
665,3994,514,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,URNVSZVQLKHKDE-JSAMJCSDSA-N,"InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,C28H48O3,pos_1_1proton1methanol,432.360345396,URNVSZVQLKHKDE,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
666,3994,514,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,UJGZOSZMMQGHPD-UHFFFAOYSA-N,"InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,C28H48O3,pos_1_1proton1methanol,432.360345396,UJGZOSZMMQGHPD,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
667,3993,-1,,,,0.39167744,ISDB,,,,,,,QZJDYFVPLXBWTK,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.5667097568511963
668,3992,772,Carbohydrates,Pseudoalkaloids,Purine alkaloids,0.0,MS1_match,AIVDIFJVLZSYIK-CWKFCGSDSA-N,"InChI=1S/C8H16O5/c1-10-5-4-13-8(9)7(12-3)6(5)11-2/h5-9H,4H2,1-3H3/t5-,6+,7-,8+/m1/s1",CO[C@@H]1[C@@H](OC)[C@H](OC)CO[C@@H]1O,C8H16O5,pos_2MHCH3CN,192.099773612,AIVDIFJVLZSYIK,Carbohydrates,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
669,3990,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,GYOZYWVXFNDGLU-XLPZGREQSA-N,"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,C10H15N2O8P,pos_1_1proton,322.05660207,GYOZYWVXFNDGLU,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
670,3986,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.6911341,ISDB,VYAKIUWQLHRZGK-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12,C15H10O7,,302.04265266,VYAKIUWQLHRZGK,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alyssum lenense,957165.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Alyssum'],['Alyssum lenense'],6,1,9.264536380767822
671,3982,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,MJGXIOUQXYXGLP-UHFFFAOYSA-N,"InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)",CSCCCCCCCC(=O)C(=O)O,C10H18O3S,pos_1_1proton1methanol,218.097665436,MJGXIOUQXYXGLP,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
672,3982,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,TWAIOPPFLZEXCO-UHFFFAOYSA-N,"InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)",CSCCCCCC(=O)C(=O)O,C8H14O3S,pos_1_1proton1isopropanol,190.066365308,TWAIOPPFLZEXCO,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
673,3980,201,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.23340061,ISDB,FQEXKDYDJPBGDO-BXODTBIZSA-N,"InChI=1S/C42H77NO9/c1-4-6-8-10-12-13-14-15-16-17-19-21-25-30-36(46)41(50)43-34(32-51-42-40(49)39(48)38(47)37(31-44)52-42)35(45)29-26-22-24-28-33(3)27-23-20-18-11-9-7-5-2/h23,26-29,34-40,42,44-49H,4-22,24-25,30-32H2,1-3H3,(H,43,50)/b27-23+,29-26+,33-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCC/C=C/C(C)=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCC,C42H77NO9,,739.559833044,FQEXKDYDJPBGDO,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Phallusia fumigata,1079543.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Ascidiidae'],['Unknown'],['Phallusia'],['Phallusia fumigata'],2,3,4.433602452278137
674,3979,-1,,,,0.0,MS1_match,NUZMLNQKLRRREC-SSZWKKLZSA-N,"InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1",COc1cc(C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O9,pos_1_1proton1ethylamine,358.1263822839999,NUZMLNQKLRRREC,Polyketides,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
675,3978,486,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.2102887,ISDB,OGHNTQURJHAVEE-UHFFFAOYSA-N,"InChI=1S/C34H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(36)37-31-30-32-26-28-33(35)29-27-32/h26-29,35H,2-25,30-31H2,1H3",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)cc1,C34H60O3,,516.45424578,OGHNTQURJHAVEE,Polyketides,Aromatic polyketides,Catechols with side chains,Buddleja cordata,83885.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Scrophulariaceae'],['Buddlejeae'],['Buddleja'],['Buddleja cordata'],4,0,4.8411548137664795
676,3978,486,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.2102887,ISDB,OGHNTQURJHAVEE-UHFFFAOYSA-N,"InChI=1S/C34H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(36)37-31-30-32-26-28-33(35)29-27-32/h26-29,35H,2-25,30-31H2,1H3",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)cc1,C34H60O3,,516.45424578,OGHNTQURJHAVEE,Polyketides,Aromatic polyketides,Catechols with side chains,Acca sellowiana,9529.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Myrtales'],['Myrtaceae'],['Myrteae'],['Acca'],['Acca sellowiana'],4,0,4.8411548137664795
677,3978,486,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.2102887,ISDB,OGHNTQURJHAVEE-UHFFFAOYSA-N,"InChI=1S/C34H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(36)37-31-30-32-26-28-33(35)29-27-32/h26-29,35H,2-25,30-31H2,1H3",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)cc1,C34H60O3,,516.45424578,OGHNTQURJHAVEE,Polyketides,Aromatic polyketides,Catechols with side chains,Feijoa sellowiana,9529.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Myrtales'],['Myrtaceae'],['Myrteae'],['Acca'],['Acca sellowiana'],4,0,4.8411548137664795
678,3976,26,Carbohydrates,Saccharides,Monosaccharides,0.44228607,ISDB,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.769144296646118
679,3972,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,WZXOJFDWZWNRLN-UHFFFAOYSA-N,"InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2",C=CCCCCCN=C=S,C8H13NS,pos_1_1proton1dmso,155.076870416,WZXOJFDWZWNRLN,Fatty acids,Fatty acyls,Hydrocarbons,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
680,3966,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.63628584,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,1,5.045143365859985
681,3965,526,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Simple oxindole alkaloids,0.0,MS1_match,SMQUZDBALVYZAC-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",O=Cc1ccccc1O,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,SMQUZDBALVYZAC,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
682,3963,63,Amino acids and Peptides,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,NVPJTXMOQCANSN-MRVPVSSYSA-N,"InChI=1S/C11H10O6/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-/m1/s1",O=C(O)C[C@@H](OC(=O)c1ccccc1)C(=O)O,C11H10O6,pos_1_1proton1ethylamine,238.04773804,NVPJTXMOQCANSN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
683,3962,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1proton1ethylamine,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
684,3962,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1proton1acetonitrile,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
685,3962,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1proton1acetonitrile,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
686,3962,-1,,,,0.0,MS1_match,SYAWGTIVOGUZMM-ILYOTBPNSA-N,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-",CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H34O4,pos_1_1proton1ammonium,338.245709568,SYAWGTIVOGUZMM,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
687,3960,-1,,,,0.0,MS1_match,ZZIKIHCNFWXKDY-GNTQXERDSA-N,"InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1",CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O,C21H39NO6,pos_1_minus1proton1magnesium,401.277737968,ZZIKIHCNFWXKDY,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
688,3957,-1,,,,0.721319,ISDB,KFJQLAOTTSPBMT-UHFFFAOYSA-N,"InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3",Cc1cc2c(cn1)C(=O)OCC2,C9H9NO2,,163.063328528,KFJQLAOTTSPBMT,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Schultesia guianensis,335296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Gentianaceae'],['Chironieae'],['Schultesia'],['Schultesia guianensis'],4,0,6.8852760791778564
689,3957,-1,,,,0.721319,ISDB,KFJQLAOTTSPBMT-UHFFFAOYSA-N,"InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3",Cc1cc2c(cn1)C(=O)OCC2,C9H9NO2,,163.063328528,KFJQLAOTTSPBMT,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Schenkia spicata,1088278.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Gentianaceae'],['Chironieae'],['Schenkia'],['Schenkia spicata'],4,0,6.8852760791778564
690,3957,-1,,,,0.721319,ISDB,KFJQLAOTTSPBMT-UHFFFAOYSA-N,"InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3",Cc1cc2c(cn1)C(=O)OCC2,C9H9NO2,,163.063328528,KFJQLAOTTSPBMT,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Gentiana rigescens,691029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Gentianaceae'],['Gentianeae'],['Gentiana'],['Gentiana rigescens'],4,0,6.8852760791778564
691,3956,-1,,,,0.38987195,ISDB,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.559487819671631
692,3948,-1,,,,0.0,MS1_match,UHDGCWIWMRVCDJ-XVFCMESISA-N,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1,C9H13N3O5,pos_2MH,243.085520516,UHDGCWIWMRVCDJ,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
693,3948,-1,,,,0.0,MS1_match,UHDGCWIWMRVCDJ-PSQAKQOGSA-N,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m0/s1",N=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)n1,C9H13N3O5,pos_2MH,243.085520516,UHDGCWIWMRVCDJ,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
694,3944,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.43011504,ISDB,FTAGCSGVWJQDNN-IFPLRMGXSA-N,"InChI=1S/C20H20O10/c1-28-7-2-3-11-8(4-7)15(24)13-9(22)5-10(23)14(19(13)29-11)20-18(27)17(26)16(25)12(6-21)30-20/h2-5,12,16-18,20-23,25-27H,6H2,1H3/t12-,16-,17+,18-,20+/m1/s1",COc1ccc2oc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc(O)c3c(=O)c2c1,C20H20O10,,420.10564684,FTAGCSGVWJQDNN,Shikimates and Phenylpropanoids,Xanthones,Plant xanthones,Polygala tenuifolia,378129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Polygalaceae'],['Unknown'],['Polygala'],['Polygala tenuifolia'],4,1,6.2204601764678955
695,3939,478,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.2303735,ISDB,GMJKBBMXRYZKEP-WYRBGLKBSA-N,"InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h16,18,38H,6-15,17,19-37H2,1-5H3/b18-16-/t38-/m1/s1",CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,C40H78NO8P,,731.546505086,GMJKBBMXRYZKEP,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,3,3.4214940071105957
696,3937,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,NULDUMWEBSEHPR-VCODSRCESA-N,"InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-11(25)13(5-9)32-2)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19?,20?,23-/m1/s1",COc1cc(O)c2c(=O)c(O[C@H]3O[C@H](CO)[C@@H](O)C(O)C3O)c(-c3ccc(O)c(OC)c3)oc2c1,C23H24O12,pos_1_1proton1ethylamine,492.126776208,NULDUMWEBSEHPR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5
697,3937,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,NULDUMWEBSEHPR-VCODSRCESA-N,"InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-11(25)13(5-9)32-2)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19?,20?,23-/m1/s1",COc1cc(O)c2c(=O)c(O[C@H]3O[C@H](CO)[C@@H](O)C(O)C3O)c(-c3ccc(O)c(OC)c3)oc2c1,C23H24O12,pos_1_1proton1ethylamine,492.126776208,NULDUMWEBSEHPR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5
698,3933,667,Polyketides,Cyclic polyketides,Furans,0.0,MS1_match,YVBAUDVGOFCUSG-UHFFFAOYSA-N,"InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3",CCCCCc1ccco1,C9H14O,pos_2MH,138.104465068,YVBAUDVGOFCUSG,Polyketides,Cyclic polyketides,Furans,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5
699,3932,-1,,,,0.0,MS1_match,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,CIWBSHSKHKDKBQ,Polyketides,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
700,3932,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-REOHCLBHSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",C[C@H](O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.031694052,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
701,3932,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",CC(O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.03169405199999,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
702,3932,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-REOHCLBHSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",C[C@H](O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.031694052,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
703,3932,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",CC(O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.03169405199999,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
704,3932,-1,,,,0.0,MS1_match,RFSUNEUAIZKAJO-KVTDHHQDSA-N,"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1",OC[C@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,RFSUNEUAIZKAJO,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
705,3932,-1,,,,0.0,MS1_match,CDAISMWEOUEBRE-GPIVLXJGSA-N,"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,CDAISMWEOUEBRE,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
706,3932,-1,,,,0.0,MS1_match,WQZGKKKJIJFFOK-URLGYRAOSA-N,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1",OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,WQZGKKKJIJFFOK,Carbohydrates,Saccharides,Disaccharides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
707,3932,-1,,,,0.0,MS1_match,WQZGKKKJIJFFOK-GASJEMHNSA-N,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1",OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,WQZGKKKJIJFFOK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
708,3932,-1,,,,0.0,MS1_match,BJHIKXHVCXFQLS-PUFIMZNGSA-N,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1",O=C(CO)[C@H](O)[C@H](O)[C@H](O)CO,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,BJHIKXHVCXFQLS,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
709,3932,-1,,,,0.0,MS1_match,BJHIKXHVCXFQLS-UYFOZJQFSA-N,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1",O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,BJHIKXHVCXFQLS,Carbohydrates,Saccharides,Monosaccharides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
710,3932,-1,,,,0.0,MS1_match,MBLBDJOUHNCFQT-LXGUWJNJSA-N,"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1",CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,C8H15NO6,pos_1_1proton,221.0899372,MBLBDJOUHNCFQT,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
711,3932,-1,,,,0.0,MS1_match,OVRNDRQMDRJTHS-FMDGEEDCSA-N,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,C8H15NO6,pos_1_1proton,221.0899372,OVRNDRQMDRJTHS,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
712,3932,-1,,,,0.0,MS1_match,UYUXSRADSPPKRZ-SKNVOMKLSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1",O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,UYUXSRADSPPKRZ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
713,3932,-1,,,,0.0,MS1_match,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,CIWBSHSKHKDKBQ,Polyketides,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
714,3932,-1,,,,0.0,MS1_match,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,CIWBSHSKHKDKBQ,Polyketides,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
715,3932,-1,,,,0.0,MS1_match,ALRHLSYJTWAHJZ-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)",O=C(O)CCO,C3H6O3,pos_2MHCH3CN,90.031694052,ALRHLSYJTWAHJZ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
716,3932,-1,,,,0.0,MS1_match,RXKJFZQQPQGTFL-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2",O=C(CO)CO,C3H6O3,pos_2MHCH3CN,90.031694052,RXKJFZQQPQGTFL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
717,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
718,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
719,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
720,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
721,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
722,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
723,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
724,3931,-1,,,,0.0,MS1_match,MVMVWNMQGBYIDM-UHFFFAOYSA-N,"InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3",CSC1=NCc2c([nH]c3ccccc23)S1,C11H10N2S2,pos_2MCH3CNNa,234.02854032,MVMVWNMQGBYIDM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
725,3927,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton1ethylamine,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
726,3927,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton1ethylamine,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
727,3927,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton1ethylamine,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
728,3927,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton1ethylamine,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
729,3925,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton1ethylamine,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
730,3925,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton1ethylamine,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
731,3925,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton1ethylamine,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
732,3925,-1,,,,0.0,MS1_match,SYTYLPHCLSSCOJ-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3",COc1cc2oc(=O)ccc2cc1O,C10H8O4,pos_1_1proton1ethylamine,192.042258736,SYTYLPHCLSSCOJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
733,3925,-1,,,,0.0,MS1_match,IKJHTJHAKMULPY-VQTJNVASSA-N,"InChI=1S/C20H24O8/c1-26-17-10-13(3-5-15(17)24)20(25)19(11-22)28-16-6-4-12(9-18(16)27-2)14(23)7-8-21/h3-6,9-10,19-22,24-25H,7-8,11H2,1-2H3/t19-,20+/m0/s1",COc1cc([C@@H](O)[C@H](CO)Oc2ccc(C(=O)CCO)cc2OC)ccc1O,C20H24O8,pos_2_2proton2acetonitrile,392.147117728,IKJHTJHAKMULPY,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
734,3925,-1,,,,0.0,MS1_match,CJBZBOQPGGQIOM-UHFFFAOYSA-N,"InChI=1S/C10H12O4/c1-6(10(12)13)7-3-4-8(11)9(5-7)14-2/h3-6,11H,1-2H3,(H,12,13)",COc1cc(C(C)C(=O)O)ccc1O,C10H12O4,pos_1_1proton1acetonitrile,196.073558864,CJBZBOQPGGQIOM,,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
735,3925,-1,,,,0.0,MS1_match,NXCPMSUBVRGTSE-UHFFFAOYSA-N,"InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3",COc1cc(C(=O)CCO)ccc1O,C10H12O4,pos_1_1proton1acetonitrile,196.073558864,NXCPMSUBVRGTSE,Shikimates and Phenylpropanoids,,,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
736,3925,-1,,,,0.0,MS1_match,NPNAJGCZQBQWQZ-NSCUHMNNSA-N,"InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+",COc1cc(/C=C/CO)cc(O)c1O,C10H12O4,pos_1_1proton1acetonitrile,196.073558864,NPNAJGCZQBQWQZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
737,3925,-1,,,,0.0,MS1_match,JAAYVMHPQAMBJS-UHFFFAOYSA-N,"InChI=1S/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3",COC(=O)c1cn(OC)c2ccccc12,C11H11NO3,pos_1_1proton1methanol,205.073893212,JAAYVMHPQAMBJS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
738,3925,-1,,,,0.0,MS1_match,QIGBRXMKCJKVMJ-UHFFFAOYSA-N,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",Oc1ccc(O)cc1,C6H6O2,pos_2MHNH3,110.036779432,QIGBRXMKCJKVMJ,Shikimates and Phenylpropanoids,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
739,3925,-1,,,,0.0,MS1_match,YCIMNLLNPGFGHC-UHFFFAOYSA-N,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",Oc1ccccc1O,C6H6O2,pos_2MHNH3,110.036779432,YCIMNLLNPGFGHC,Shikimates and Phenylpropanoids,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
740,3925,-1,,,,0.0,MS1_match,YCIMNLLNPGFGHC-UHFFFAOYSA-N,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",Oc1ccccc1O,C6H6O2,pos_2MHNH3,110.036779432,YCIMNLLNPGFGHC,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
741,3923,-1,,,,0.27239463,ISDB,UUVVPOMHZJKZSI-GFCCVEGCSA-N,"InChI=1S/C12H14O2/c1-8-3-4-10-9(7-8)11(13)5-6-12(10,2)14/h3-4,7,14H,5-6H2,1-2H3/t12-/m1/s1",Cc1ccc2c(c1)C(=O)CC[C@@]2(C)O,C12H14O2,,190.099379688,UUVVPOMHZJKZSI,Terpenoids,Sesquiterpenoids,,Piptostigma fugax,3867334.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Piptostigmateae'],['Piptostigma'],['Piptostigma fugax'],4,0,5.0895785093307495
742,3923,-1,,,,0.27239463,ISDB,UUVVPOMHZJKZSI-GFCCVEGCSA-N,"InChI=1S/C12H14O2/c1-8-3-4-10-9(7-8)11(13)5-6-12(10,2)14/h3-4,7,14H,5-6H2,1-2H3/t12-/m1/s1",Cc1ccc2c(c1)C(=O)CC[C@@]2(C)O,C12H14O2,,190.099379688,UUVVPOMHZJKZSI,Terpenoids,Sesquiterpenoids,,Zanthoxylum ailanthoides,806818.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum ailanthoides'],4,0,5.0895785093307495
743,3922,536,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
744,3922,536,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,AAWZDTNXLSGCEK-LNVDRNJUSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1",O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,C7H12O6,pos_1_1proton1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
745,3922,536,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
746,3921,-1,,,,0.3211597,ISDB,MQFAJBBHEYTHKF-BIIVOSGPSA-N,"InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H,3H2,1-2H3,(H,13,14)/t6-,7-,8+/m0/s1",COC(=O)C1=CO[C@@H](C)[C@@H](C=O)[C@@H]1CC(=O)O,C11H14O6,,242.079038168,MQFAJBBHEYTHKF,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Olea europaea,23729.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Oleaceae'],['Oleeae'],['Olea'],['Olea europaea'],4,0,5.28463876247406
747,3920,-1,,,,0.0,MS1_match,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,pos_2MK,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
748,3920,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
749,3920,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
750,3920,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
751,3920,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UHFFFAOYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)",COc1cc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
752,3920,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
753,3920,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
754,3920,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
755,3920,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1sodium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
756,3920,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
757,3920,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1sodium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
758,3920,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
759,3920,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
760,3920,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
761,3920,-1,,,,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_2MK,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
762,3920,-1,,,,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_2MK,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
763,3920,-1,,,,0.0,MS1_match,UKFVKXGKUQLPDS-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(6-11(23-2)14(10)20)3-4-13(19)24-15(21)9(16)7-12(17)18/h3-6,9,16,20H,7H2,1-2H3,(H,17,18)/b4-3+",COc1cc(/C=C/C(=O)OC(=O)C(O)CC(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,UKFVKXGKUQLPDS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
764,3920,-1,,,,0.0,MS1_match,SVOZVFTXNDIEBH-NWALNABHSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1OC(=O)[C@@H](O)CC(=O)O,C15H16O9,pos_1_1sodium,340.079432092,SVOZVFTXNDIEBH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
765,3919,-1,,,,0.29316258,ISDB,LHTFDJUSHWHGTR-MAUKXSAKSA-N,"InChI=1S/C18H35NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h15,18H,5-14H2,1-4H3,(H,19,20)/t15-,18+/m0/s1",CCCCCCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O,C18H35NO3,,313.26169398,LHTFDJUSHWHGTR,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,0,3.1726503372192383
766,3917,411,Fatty acids,Small peptides,Oxo fatty acids,0.0,MS1_match,QDZNKMGEHAHOTA-UHFFFAOYSA-N,"InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)",CSCCCCCCC(=O)C(=O)O,C9H16O3S,pos_2MNa,204.082015372,QDZNKMGEHAHOTA,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
767,3916,130,,,,0.0,MS1_match,FUZGJRALEKGYPO-UZLMLTDASA-N,"InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,56,60H,1,13-24,26H2,2-11H3/b34-25+,41-30?,42-27?,44-28?,45-29?,52-50?/t32-,33-,36+,40+,51+/m1/s1",C=Cc1c(C)c2[nH]c1=CC1=NC(=C(CC)C1=CO)C=C1N=C3C(=C1C)C(=O)[C@@H](C(=O)OC)C3=C1N=C(C=2)[C@@H](C)[C@@H]1CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,C55H72N4O6,pos_2MCa,884.545186024,FUZGJRALEKGYPO,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
768,3914,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.20357881,ISDB,CTAWCRPKEDDYPZ-UHFFFAOYSA-N,"InChI=1S/C19H14O4/c1-12-15-9-13(3-2-8-20)4-6-16(15)23-19(12)14-5-7-17-18(10-14)22-11-21-17/h2-10H,11H2,1H3",Cc1c(-c2ccc3c(c2)OCO3)oc2ccc(C=CC=O)cc12,C19H14O4,,306.089208928,CTAWCRPKEDDYPZ,Shikimates and Phenylpropanoids,Flavonoids,,Caryodaphnopsis baviensis,6025616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Caryodaphnopsis'],['Caryodaphnopsis baviensis'],4,2,5.8143152594566345
769,3913,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
770,3913,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KKSDGJDHHZEWEP-SNAWJCMRSA-N,"InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+",O=C(O)/C=C/c1cccc(O)c1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,KKSDGJDHHZEWEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
771,3913,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
772,3913,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
773,3913,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
774,3913,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
775,3913,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5
776,3913,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
777,3913,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
778,3913,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
779,3913,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
780,3913,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
781,3913,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
782,3913,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
783,3913,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,BTNMPGBKDVTSJY-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)",O=C(O)C(=O)Cc1ccccc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,BTNMPGBKDVTSJY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
784,3910,-1,,,,0.0,MS1_match,KYVPWJSGFKNNLD-ABEVXSGRSA-N,"InChI=1S/C19H30O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12,14-17H,3-11H2,1-2H3,(H,21,22,23)/t12-,14-,15-,16-,17-,18-,19-/m0/s1",C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]12,C19H30O5S,pos_1_1proton1ethylamine,370.18139506,KYVPWJSGFKNNLD,Terpenoids,Steroids,Androstane steroids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
785,3909,-1,,,,0.0,MS1_match,LIOOJQZRNLJKMU-HHMSBIESSA-N,"InChI=1S/C15H20O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,6,11-21H,5,7H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H20O8,pos_1_1proton2acetonitrile,328.1158176,LIOOJQZRNLJKMU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
786,3903,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,ZNXZGRMVNNHPCA-VIFPVBQESA-N,"InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1",CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS,C11H22N2O4S,pos_1_minus1proton1iron,278.130028184,ZNXZGRMVNNHPCA,Fatty acids,Fatty amides,N-acyl amines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
787,3903,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,OMSJCIOTCFHSIT-KNUOEEMSSA-N,"InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1",O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12,C15H15NO6,pos_2MFe,305.0899372,OMSJCIOTCFHSIT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
788,3901,16,Alkaloids,Ornithine alkaloids,Polyamines,0.0,MS1_match,QZZGJDVWLFXDLK-UHFFFAOYSA-N,"InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)",CCCCCCCCCCCCCCCCCCCCCCCC(=O)O,C24H48O2,pos_1_minus1proton1magnesium,368.3654307759999,QZZGJDVWLFXDLK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
789,3899,-1,,,,0.0,MS1_match,ASPNXCICLVYQCJ-UVLCOCDESA-N,"InChI=1S/C17H22N2O7/c1-24-11-6-9(7-13-18-4-5-19-13)2-3-10(11)25-17-16(23)15(22)14(21)12(8-20)26-17/h2-6,12,14-17,20-23H,7-8H2,1H3,(H,18,19)/t12-,14+,15+,16-,17-/m1/s1",COc1cc(Cc2ncc[nH]2)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C17H22N2O7,pos_1_1proton,366.142701044,ASPNXCICLVYQCJ,Alkaloids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
790,3898,846,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,NHZMQXZHNVQTQA-UHFFFAOYSA-N,"InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3",Cc1ncc(CO)c(CN)c1O,C8H12N2O2,pos_1_1proton1isopropanol,168.089877624,NHZMQXZHNVQTQA,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
791,3896,-1,,,,0.0,MS1_match,AUNGANRZJHBGPY-SCRDCRAPSA-N,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,C17H20N4O6,pos_1_minus1proton2sodium,376.13828436,AUNGANRZJHBGPY,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
792,3896,-1,,,,0.0,MS1_match,AUNGANRZJHBGPY-SCRDCRAPSA-N,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,C17H20N4O6,pos_1_minus1proton2sodium,376.13828436,AUNGANRZJHBGPY,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
793,3891,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,MDCTVRUPVLZSPG-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C10H14N4O5,pos_1_1proton2acetonitrile,270.096419548,MDCTVRUPVLZSPG,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
794,3891,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,MDCTVRUPVLZSPG-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C10H14N4O5,pos_1_1proton2acetonitrile,270.096419548,MDCTVRUPVLZSPG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
795,3891,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,HSPSXROIMXIJQW-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,C10H14N4O5,pos_1_1proton2acetonitrile,270.096419548,HSPSXROIMXIJQW,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
796,3887,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1proton1ethylamine,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
797,3886,-1,,,,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_2_2sodium,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
798,3886,-1,,,,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_2_2sodium,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
799,3885,49,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.76974493,ISDB,,,,,,,AYEGWZGUAQDVNB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.078979730606079
800,3883,293,Alkaloids,,,0.66453874,ISDB,LEHOTFFKMJEONL-UHFFFAOYSA-N,"InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",Oc1nc(O)c2nc(O)[nH]c2n1,C5H4N4O3,,168.028339988,LEHOTFFKMJEONL,Alkaloids,,,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,1,7.1581549644470215
801,3881,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2_2proton1acetonitrile,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
802,3881,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2_2proton1acetonitrile,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
803,3881,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2_2proton1acetonitrile,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
804,3880,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1proton1ammonium,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
805,3880,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1acetonitrile,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
806,3880,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1acetonitrile,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
807,3877,16,Alkaloids,Ornithine alkaloids,Polyamines,0.66106594,ISDB,FONIWJIDLJEJTL-UHFFFAOYSA-N,"InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)",CC(=O)NCCCCNCCCN,C9H21N3O,,187.168462292,FONIWJIDLJEJTL,Alkaloids,Ornithine alkaloids,Polyamines,Phaseolus vulgaris,825707.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Phaseolus'],['Phaseolus vulgaris'],4,3,8.144263744354248
808,3876,-1,,,,0.0,MS1_match,ZCKDCRKBURQZPT-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2",OCC=Cc1ccc(O)c(O)c1,C9H10O3,pos_1_1proton1dmso,166.06299418,ZCKDCRKBURQZPT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
809,3876,-1,,,,0.0,MS1_match,DFYRUELUNQRZTB-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3",COc1cc(C(C)=O)ccc1O,C9H10O3,pos_1_1proton1dmso,166.06299418,DFYRUELUNQRZTB,Shikimates and Phenylpropanoids,,,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
810,3876,-1,,,,0.0,MS1_match,ITATYELQCJRCCK-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3",COC(=O)C(O)c1ccccc1,C9H10O3,pos_1_1proton1dmso,166.06299418,ITATYELQCJRCCK,Shikimates and Phenylpropanoids,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
811,3873,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.821901,ISDB,WHFHDVDXYKOSKI-UHFFFAOYSA-N,"InChI=1S/C10H12/c1-3-9-5-7-10(4-2)8-6-9/h3,5-8H,1,4H2,2H3",C=Cc1ccc(CC)cc1,C10H12,,132.093900384,WHFHDVDXYKOSKI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Magnolia kobus,664531.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Magnoliaceae'],['Unknown'],['Magnolia'],['Magnolia kobus'],4,3,8.787604093551636
812,3872,-1,,,,0.0,MS1_match,VOXZDWNPVJITMN-WKUFJEKOSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O,C18H24O2,pos_1_1proton1ammonium,272.177630008,VOXZDWNPVJITMN,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
813,3871,19,Fatty acids,Sphingolipids,Sphingoid bases,0.79741895,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,4.689675807952881
814,3871,19,Fatty acids,Sphingolipids,Sphingoid bases,0.79741895,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,1,4.689675807952881
815,3870,-1,,,,0.6750785,ISDB,KEAYVGHLOUCYNN-WAYWQWQTSA-N,"InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h5-6,20-22,26-27H,2-4,7-19H2,1H3/b6-5-",CCCC/C=C\CCCCCCCCCCCCCc1cc(O)cc(O)c1,C25H42O2,,374.31848058399993,KEAYVGHLOUCYNN,Polyketides,Aromatic polyketides,Catechols with side chains,Ardisia silvestris,5738309.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Primulaceae'],['Unknown'],['Ardisia'],['Ardisia silvestris'],4,0,6.700314044952393
816,3870,-1,,,,0.6750785,ISDB,KEAYVGHLOUCYNN-WAYWQWQTSA-N,"InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h5-6,20-22,26-27H,2-4,7-19H2,1H3/b6-5-",CCCC/C=C\CCCCCCCCCCCCCc1cc(O)cc(O)c1,C25H42O2,,374.31848058399993,KEAYVGHLOUCYNN,Polyketides,Aromatic polyketides,Catechols with side chains,Ardisia gigantifolia,675655.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Primulaceae'],['Unknown'],['Ardisia'],['Ardisia gigantifolia'],4,0,6.700314044952393
817,3869,-1,,,,0.0,MS1_match,RLUNZDBRDATPEN-ZPXCOTPISA-N,"InChI=1S/C39H42O18/c1-52-23-9-16(10-24(53-2)30(23)45)3-8-27(44)54-20-6-4-17(5-7-20)18-11-19-13-22(43)29(33(48)28(19)21(42)12-18)37-38(35(50)32(47)25(14-40)55-37)57-39-36(51)34(49)31(46)26(15-41)56-39/h3-10,12-13,25-26,31-32,34-41,43,45-51H,11,14-15H2,1-2H3/b8-3+/t25-,26-,31-,32-,34+,35+,36-,37+,38-,39+/m1/s1",COc1cc(/C=C/C(=O)Oc2ccc(C3=CC(=O)c4c(cc(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4O)C3)cc2)cc(OC)c1O,C39H42O18,pos_3_3sodium,798.237114504,RLUNZDBRDATPEN,Shikimates and Phenylpropanoids,,,Eutrema salsugineum,711300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema salsugineum'],6,0,6.0
818,3865,366,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,ZMPGJEYFRZCHQC-UHFFFAOYSA-N,"InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1",C[N+](C)(C)CCOC(=O)c1cccnc1,C11H17N2O2+,pos_1_1sodium,209.12845420409,ZMPGJEYFRZCHQC,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
819,3864,-1,,,,0.0,MS1_match,XWOBNBRUDDUEEY-UWVGGRQHSA-N,"InChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1",CC(C)C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,C12H20N4O3,pos_1_1proton2acetonitrile,268.1535405,XWOBNBRUDDUEEY,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
820,3864,-1,,,,0.0,MS1_match,LLTRNSKZFVUNLQ-UHFFFAOYSA-N,"InChI=1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3",CSCCCCCCC=NO,C8H17NOS,pos_2MH,175.103085164,LLTRNSKZFVUNLQ,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
821,3861,19,Fatty acids,Sphingolipids,Sphingoid bases,0.6334923,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,6.033969163894653
822,3860,-1,,,,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_1_1proton1ethylamine,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
823,3859,19,Fatty acids,Sphingolipids,Sphingoid bases,0.21924073,ISDB,FQEXKDYDJPBGDO-BXODTBIZSA-N,"InChI=1S/C42H77NO9/c1-4-6-8-10-12-13-14-15-16-17-19-21-25-30-36(46)41(50)43-34(32-51-42-40(49)39(48)38(47)37(31-44)52-42)35(45)29-26-22-24-28-33(3)27-23-20-18-11-9-7-5-2/h23,26-29,34-40,42,44-49H,4-22,24-25,30-32H2,1-3H3,(H,43,50)/b27-23+,29-26+,33-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCC/C=C/C(C)=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCC,C42H77NO9,,739.559833044,FQEXKDYDJPBGDO,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Phallusia fumigata,1079543.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Ascidiidae'],['Unknown'],['Phallusia'],['Phallusia fumigata'],2,2,3.876962900161743
824,3858,484,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.63924086,ISDB,SZQQHKQCCBDXCG-UHFFFAOYSA-N,"InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-15H,2-9H2,1H3,(H,17,18)",CCCCCCCCCC=CC=CC=CC(=O)O,C16H26O2,,250.193280072,SZQQHKQCCBDXCG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,9.556963443756104
825,3855,354,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.24397653,ISDB,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.475906133651733
826,3854,482,Alkaloids,Pseudoalkaloids,pteridine alkaloids,0.0,MS1_match,XGWIBNWDLMIPNF-UHFFFAOYSA-N,"InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)",N=c1nc(O)c2nc(CO)cnc2[nH]1,C7H7N5O2,pos_2MHNH3,193.059974464,XGWIBNWDLMIPNF,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
827,3852,697,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.6486436,ISDB,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,9.594574451446533
828,3849,671,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5
829,3849,671,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,0.0,MS1_match,CXQWRCVTCMQVQX-GJZGRUSLSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1",O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5
830,3849,671,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
831,3849,671,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5
832,3846,-1,,,,0.0,MS1_match,DQBVFTJNUYZVQL-UHFFFAOYSA-N,"InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C26H28O14,pos_1_1proton,564.147905576,DQBVFTJNUYZVQL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium perfoliatum,107759.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium perfoliatum'],6,0,6.0
833,3846,-1,,,,0.0,MS1_match,DQBVFTJNUYZVQL-UHFFFAOYSA-N,"InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C26H28O14,pos_1_1proton,564.147905576,DQBVFTJNUYZVQL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium perfoliatum,107759.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium perfoliatum'],6,0,6.0
834,3846,-1,,,,0.0,MS1_match,IQYYAZNEJJZDLV-LFKMRFHZSA-N,"InChI=1S/C26H28O14/c1-9-17(31)20(34)21(35)25(37-9)40-24-18(32)14(30)8-36-26(24)39-23-19(33)16-13(29)6-12(28)7-15(16)38-22(23)10-2-4-11(27)5-3-10/h2-7,9,14,17-18,20-21,24-32,34-35H,8H2,1H3/t9-,14-,17-,18-,20+,21+,24+,25-,26-/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C26H28O14,pos_1_1proton,564.147905576,IQYYAZNEJJZDLV,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lobularia maritima,213304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Lobularia'],['Lobularia maritima'],6,0,6.0
835,3846,-1,,,,0.0,MS1_match,CHFRWKVICNHHDN-NQMVIOCRSA-N,"InChI=1S/C26H28O14/c27-8-14-17(31)20(34)25(37-14)39-23-15(9-28)38-26(21(35)19(23)33)40-24-18(32)16-12(30)6-11(29)7-13(16)36-22(24)10-4-2-1-3-5-10/h1-7,14-15,17,19-21,23,25-31,33-35H,8-9H2/t14-,15+,17+,19+,20-,21+,23+,25+,26-/m1/s1",O=c1c(O[C@H]2O[C@@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)c(-c2ccccc2)oc2cc(O)cc(O)c12,C26H28O14,pos_1_1proton,564.1479055759999,CHFRWKVICNHHDN,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,0,6.0
836,3846,-1,,,,0.0,MS1_match,RVWLTFGJPNHVOT-JMZFCNQTSA-N,"InChI=1S/C17H33NO11S3/c1-31(23,24)10-8-6-4-2-3-5-7-9-13(18-29-32(25,26)27)30-17-16(22)15(21)14(20)12(11-19)28-17/h12,14-17,19-22H,2-11H2,1H3,(H,25,26,27)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",CS(=O)(=O)CCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H33NO11S3,pos_1_1proton1acetonitrile,523.121573876,RVWLTFGJPNHVOT,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
837,3845,16,Alkaloids,Ornithine alkaloids,Polyamines,0.78863096,ISDB,XMZKGYUPPWJMNS-RMKNXTFCSA-N,"InChI=1S/C16H25N3O2/c17-10-3-12-18-11-1-2-13-19-16(21)9-6-14-4-7-15(20)8-5-14/h4-9,18,20H,1-3,10-13,17H2,(H,19,21)/b9-6+",NCCCNCCCCNC(=O)/C=C/c1ccc(O)cc1,C16H25N3O2,,291.19467704,XMZKGYUPPWJMNS,Alkaloids,Ornithine alkaloids,Polyamines,Colocasia esculenta,1008203.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Alismatales'],['Araceae'],['Colocasieae'],['Colocasia'],['Colocasia esculenta'],4,3,8.654523849487305
838,3843,-1,,,,0.46950293,ISDB,GQVCGTRDXSDAHC-DDUFMXSOSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26-,27+,28+,29-/m0/s1",CO[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Mallotus nudiflorus,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,0,5.878011703491211
839,3843,-1,,,,0.46950293,ISDB,GQVCGTRDXSDAHC-UHFFFAOYSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3",COC1C=C2C3CCC(C(C)C=CC(C)C(C)C)C3(C)CCC2C2(C)CCC(O)CC12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Trewia nudiflora,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,0,5.878011703491211
840,3842,-1,,,,0.0,MS1_match,OSOVVCPVEQJCEH-SBSLZYLESA-N,"InChI=1S/C19H32O9/c1-9(21)5-6-19-17(2,3)7-10(15(25)18(19,4)28-19)26-16-14(24)13(23)12(22)11(8-20)27-16/h5-6,9-16,20-25H,7-8H2,1-4H3/b6-5+/t9-,10-,11+,12+,13-,14+,15-,16+,18-,19+/m0/s1",C[C@H](O)/C=C/[C@]12O[C@@]1(C)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O9,pos_1_1proton1acetonitrile,404.204632604,OSOVVCPVEQJCEH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
841,3838,204,Fatty acids,Fatty amides,Primary amides,0.8355919,ISDB,BKSKLPMHTCDKMA-YYIAUSFCSA-N,"InChI=1S/C17H33NO/c1-3-5-6-8-16-14(4-2)13-15(10-12-19)17-9-7-11-18(16)17/h14-17,19H,3-13H2,1-2H3/t14-,15+,16-,17-/m1/s1",CCCCC[C@@H]1[C@H](CC)C[C@H](CCO)[C@H]2CCCN12,C17H33NO,,267.256214676,BKSKLPMHTCDKMA,Alkaloids,Lysine alkaloids,Indolizidine alkaloids,Oophaga pumilio,891119.0,['Eukaryota'],['Metazoa'],['Chordata'],['Amphibia'],['Anura'],['Dendrobatidae'],['Unknown'],['Oophaga'],['Oophaga pumilio'],2,0,5.342367649078369
842,3837,416,Alkaloids,Small peptides,Dipeptides,0.4115325,ISDB,FQSBLIMRQAXEGY-JXFKEZNVSA-N,"InChI=1S/C20H19N3O3/c1-2-20(26)19-21-15-11-7-6-10-14(15)18(25)23(19)16(17(24)22-20)12-13-8-4-3-5-9-13/h3-11,16,26H,2,12H2,1H3,(H,22,24)/t16-,20-/m0/s1",CC[C@@]1(O)NC(=O)[C@H](Cc2ccccc2)n2c1nc1ccccc1c2=O,C20H19N3O3,,349.142641468,FQSBLIMRQAXEGY,Alkaloids,Peptide alkaloids,Other indole diketopiperazine alkaloids,Aspergillus versicolor,534823.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Aspergillus'],['Aspergillus versicolor'],1,1,3.1461299657821655
843,3836,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
844,3836,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
845,3836,-1,,,,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MHNH3,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
846,3836,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
847,3836,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
848,3836,-1,,,,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1proton1acetonitrile,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
849,3835,-1,,,,0.0,MS1_match,QRXRWDDFTQIZAV-UHFFFAOYSA-N,"InChI=1S/C11H23NO3S/c1-16(15)9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)",C[S+]([O-])CCCCCCCCC(N)C(=O)O,C11H23NO3S,pos_1_1potassium,249.139864596,QRXRWDDFTQIZAV,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
850,3833,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.73432475,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Passiflora edulis,183517.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Passifloraceae'],['Unknown'],['Passiflora'],['Passiflora edulis'],4,1,7.437299013137817
851,3833,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.73432475,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Cistus creticus,595858.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Cistaceae'],['Unknown'],['Cistus'],['Cistus creticus'],4,1,7.437299013137817
852,3833,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.73432475,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Camellia sinensis,1058509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Theaceae'],['Unknown'],['Camellia'],['Camellia sinensis'],4,1,7.437299013137817
853,3833,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.73432475,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,1,7.437299013137817
854,3833,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.73432475,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Acca sellowiana,9529.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Myrtales'],['Myrtaceae'],['Myrteae'],['Acca'],['Acca sellowiana'],4,1,7.437299013137817
855,3833,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.73432475,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Prunus avium,162547.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus avium'],4,1,7.437299013137817
856,3833,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.73432475,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,1,7.437299013137817
857,3833,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.73432475,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Mangifera indica,807634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Anacardiaceae'],['Unknown'],['Mangifera'],['Mangifera indica'],4,1,7.437299013137817
858,3829,-1,,,,0.0,MS1_match,AUTZLTCWRDPAPV-UHFFFAOYSA-N,"InChI=1S/C19H16O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6-7,20-21H,5,8H2,1-2H3",Cc1c(O)c(C)c2occ(Cc3ccc4c(c3)OCO4)c(=O)c2c1O,C19H16O6,pos_1_1proton1methanol,340.094688232,AUTZLTCWRDPAPV,Polyketides,Chromanes,Chromones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
859,3829,-1,,,,0.0,MS1_match,FHYQIQMSODIFCP-ZMOFONSMSA-N,"InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2CO)ccc1O,C20H20O7,pos_1_1proton,372.12090298,FHYQIQMSODIFCP,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
860,3829,-1,,,,0.0,MS1_match,FHYQIQMSODIFCP-ZZXKWVIFSA-N,"InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+",COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)O)cc3C2CO)ccc1O,C20H20O7,pos_1_1proton,372.12090298,FHYQIQMSODIFCP,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
861,3829,-1,,,,0.0,MS1_match,ULSUXBXHSYSGDT-UHFFFAOYSA-N,"InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3",COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,C20H20O7,pos_1_1proton,372.1209029799999,ULSUXBXHSYSGDT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
862,3829,-1,,,,0.0,MS1_match,FHYQIQMSODIFCP-ZZXKWVIFSA-N,"InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+",COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)O)cc3C2CO)ccc1O,C20H20O7,pos_1_1proton,372.12090298,FHYQIQMSODIFCP,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
863,3829,-1,,,,0.0,MS1_match,FHYQIQMSODIFCP-ZMOFONSMSA-N,"InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2CO)ccc1O,C20H20O7,pos_1_1proton,372.12090298,FHYQIQMSODIFCP,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
864,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
865,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5
866,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
867,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
868,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
869,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
870,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
871,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
872,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
873,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
874,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
875,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa islandica,720862.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa islandica'],6,3,7.5
876,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa dubia,5336135.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa dubia'],6,3,7.5
877,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
878,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5
879,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,3,7.5
880,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,3,7.5
881,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,3,7.5
882,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,3,7.5
883,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,3,7.5
884,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,3,7.5
885,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
886,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5
887,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
888,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,3,7.5
889,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
890,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
891,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5
892,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
893,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5
894,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
895,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5
896,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
897,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5
898,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5
899,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
900,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
901,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
902,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
903,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
904,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
905,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
906,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
907,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
908,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa islandica,720862.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa islandica'],6,3,7.5
909,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa dubia,5336135.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa dubia'],6,3,7.5
910,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
911,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,3,7.5
912,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5
913,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,3,7.5
914,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,3,7.5
915,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,3,7.5
916,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,3,7.5
917,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,3,7.5
918,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
919,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5
920,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
921,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,3,7.5
922,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
923,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
924,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5
925,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
926,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
927,3828,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1ammonium,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5
928,3827,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.0,MS1_match,TWAIOPPFLZEXCO-UHFFFAOYSA-N,"InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)",CSCCCCCC(=O)C(=O)O,C8H14O3S,pos_2MH,190.066365308,TWAIOPPFLZEXCO,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
929,3826,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JHLPYWLKSLVYOI-UHFFFAOYSA-N,"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3",COC(=O)C=Cc1cc(OC)c(O)c(OC)c1,C12H14O5,pos_1_1proton2acetonitrile,238.084123548,JHLPYWLKSLVYOI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5
930,3826,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JHLPYWLKSLVYOI-UHFFFAOYSA-N,"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3",COC(=O)C=Cc1cc(OC)c(O)c(OC)c1,C12H14O5,pos_1_1proton2acetonitrile,238.084123548,JHLPYWLKSLVYOI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
931,3826,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JHLPYWLKSLVYOI-UHFFFAOYSA-N,"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3",COC(=O)C=Cc1cc(OC)c(O)c(OC)c1,C12H14O5,pos_1_1proton2acetonitrile,238.084123548,JHLPYWLKSLVYOI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
932,3826,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JHLPYWLKSLVYOI-UHFFFAOYSA-N,"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3",COC(=O)C=Cc1cc(OC)c(O)c(OC)c1,C12H14O5,pos_1_1proton2acetonitrile,238.084123548,JHLPYWLKSLVYOI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
933,3826,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JHLPYWLKSLVYOI-UHFFFAOYSA-N,"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3",COC(=O)C=Cc1cc(OC)c(O)c(OC)c1,C12H14O5,pos_1_1proton2acetonitrile,238.084123548,JHLPYWLKSLVYOI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
934,3822,525,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.53090656,ISDB,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.623626232147217
935,3820,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,MBDOYVRWFFCFHM-SNAWJCMRSA-N,"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+",CCC/C=C/C=O,C6H10O,pos_1_1proton1dmso,98.07316494,MBDOYVRWFFCFHM,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
936,3819,-1,,,,0.4354427,ISDB,,,,,,,DRTHRWYJKFGBCU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.7417707443237305
937,3816,589,Amino acids and Peptides,Small peptides,Tripeptides,0.0,MS1_match,RFWGABANNQMHMZ-ZCHJGGQASA-N,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1",C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1,C25H32O13,pos_1_1proton1ethylamine,540.1842910839998,RFWGABANNQMHMZ,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
938,3816,589,Amino acids and Peptides,Small peptides,Tripeptides,0.0,MS1_match,RFWGABANNQMHMZ-ZCHJGGQASA-N,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1",C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1,C25H32O13,pos_1_1proton1ethylamine,540.1842910839998,RFWGABANNQMHMZ,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
939,3814,212,Fatty acids,Octadecanoids,Other Octadecanoids,0.43227407,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],4,1,6.229096293449402
940,3814,212,Fatty acids,Octadecanoids,Other Octadecanoids,0.43227407,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],4,1,6.229096293449402
941,3813,699,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
942,3813,699,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
943,3813,699,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
944,3813,699,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
945,3812,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,PFTAWBLQPZVEMU-UKRRQHHQSA-N,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,C15H14O6,pos_1_1proton1ammonium,290.07903816799995,PFTAWBLQPZVEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
946,3812,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,PFTAWBLQPZVEMU-UKRRQHHQSA-N,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,C15H14O6,pos_1_1proton1ammonium,290.07903816799995,PFTAWBLQPZVEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
947,3812,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,PFTAWBLQPZVEMU-DZGCQCFKSA-N,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,C15H14O6,pos_1_1proton1ammonium,290.07903816799995,PFTAWBLQPZVEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
948,3812,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FSVMLWOLZHGCQX-SOUVJXGZSA-N,"InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1",Oc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@H](O)[C@@H]2O)cc1,C15H14O6,pos_1_1proton1ammonium,290.079038168,FSVMLWOLZHGCQX,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,6.5
949,3811,-1,,,,0.0,MS1_match,KLTJWWZVRSXPKD-SFHVURJKSA-N,"InChI=1S/C13H28N2OS2/c1-18(16)12-10-8-6-4-2-3-5-7-9-11-15-13(14)17/h2-12H2,1H3,(H3,14,15,17)/t18-/m0/s1",C[S@+]([O-])CCCCCCCCCCCNC(=N)S,C13H28N2OS2,pos_1_1proton1isopropanol,292.164305516,KLTJWWZVRSXPKD,,,,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,0,6.0
950,3810,-1,,,,0.2698392,ISDB,SOKIHCAMPJLTAJ-XWFTXFNQSA-N,"InChI=1S/C36H58O2/c1-23(2)11-14-30(37)38-29-17-19-34(8)27(32(29,5)6)16-20-36(10)28(34)13-12-26-31-25(4)24(3)15-18-33(31,7)21-22-35(26,36)9/h11,24,26-29,31H,4,12-22H2,1-3,5-10H3/t24-,26?,27?,28?,29-,31?,33+,34-,35+,36+/m0/s1",C=C1C2C3CCC4[C@@]5(C)CC[C@H](OC(=O)CC=C(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@@H]1C,C36H58O2,,522.443681096,SOKIHCAMPJLTAJ,Terpenoids,Triterpenoids,Lupane triterpenoids,Pergularia tomentosa,706034.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Apocynaceae'],['Asclepiadeae'],['Pergularia'],['Pergularia tomentosa'],4,0,5.079356789588928
951,3809,206,Fatty acids,Steroids,Estrane steroids,0.40456343,ISDB,NPAGDVCDWIYMMC-IZPLOLCNSA-N,"InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1",C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,C18H26O2,,274.193280072,NPAGDVCDWIYMMC,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.118253707885742
952,3807,-1,,,,0.0,MS1_match,IIYFAKIEWZDVMP-UHFFFAOYSA-N,"InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3",CCCCCCCCCCCCC,C13H28,pos_1_minus1proton2sodium,184.219100896,IIYFAKIEWZDVMP,Fatty acids,Fatty acyls,Hydrocarbons,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
953,3805,912,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.61832076,ISDB,WTIWQHQPUWFUPX-NUUMQCRXSA-N,"InChI=1S/C17H21NO2/c1-18-14-8-9-15(18)12-16(11-14)20-17(19)10-7-13-5-3-2-4-6-13/h2-7,10,14-16H,8-9,11-12H2,1H3/b10-7+/t14-,15+,16?",CN1[C@@H]2CC[C@H]1CC(OC(=O)/C=C/c1ccccc1)C2,C17H21NO2,,271.157228912,WTIWQHQPUWFUPX,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum coca,57960.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum coca'],4,3,7.973283052444458
954,3805,912,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.61832076,ISDB,WTIWQHQPUWFUPX-RPTBCSRESA-N,"InChI=1S/C17H21NO2/c1-18-14-8-9-15(18)12-16(11-14)20-17(19)10-7-13-5-3-2-4-6-13/h2-7,10,14-16H,8-9,11-12H2,1H3/b10-7-/t14-,15+,16+",CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)/C=C\c1ccccc1)C2,C17H21NO2,,271.157228912,WTIWQHQPUWFUPX,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum zeylanicum,6100416.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum zeylanicum'],4,3,7.973283052444458
955,3804,-1,,,,0.0,MS1_match,OQZPHKHJQADXAS-CKMVWSRUSA-N,"InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1",O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12,C15H17NO7,pos_1_1sodium,323.100501884,OQZPHKHJQADXAS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
956,3802,-1,,,,0.0,MS1_match,JRLGPAXAGHMNOL-LURJTMIESA-N,"InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",CC(=O)N[C@@H](CCCN)C(=O)O,C7H14N2O3,pos_2MCH3CNNa,174.100442308,JRLGPAXAGHMNOL,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
957,3802,-1,,,,0.0,MS1_match,IOUPEELXVYPCPG-LURJTMIESA-N,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",CC(C)[C@H](N)C(=O)NCC(=O)O,C7H14N2O3,pos_2MCH3CNNa,174.100442308,IOUPEELXVYPCPG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
958,3801,-1,,,,0.0,MS1_match,LRLNKLFTNOIZNI-LYXBDTNHSA-N,"InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1",O=C(O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O,C12H14O8,pos_1_1proton1ethylamine,286.068867408,LRLNKLFTNOIZNI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
959,3798,-1,,,,0.22811066,ISDB,BLFKVICPDXPVLY-CNVLMCTBSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20-,30-28+/t34-,35+,36+,37+,38-,39-,40+,42+/m0/s1",CCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.575483108,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Psychotria correae,271481.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Psychotrieae'],['Psychotria'],['Psychotria correae'],4,0,4.912442624568939
960,3798,-1,,,,0.22811066,ISDB,BLFKVICPDXPVLY-RROCYFHJSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20-,30-28+/t34-,35+,36?,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Arisaema amurense,727020.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Alismatales'],['Araceae'],['Arisaemateae'],['Arisaema'],['Arisaema amurense'],4,0,4.912442624568939
961,3798,-1,,,,0.22811066,ISDB,BLFKVICPDXPVLY-IWNRCQDLSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Pontederia africana,7586470.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Commelinales'],['Pontederiaceae'],['Unknown'],['Pontederia'],['Pontederia africana'],4,0,4.912442624568939
962,3798,-1,,,,0.22811066,ISDB,BLFKVICPDXPVLY-IWNRCQDLSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Monochoria africana,3945887.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Commelinales'],['Pontederiaceae'],['Unknown'],['Monochoria'],['Monochoria africana'],4,0,4.912442624568939
963,3798,-1,,,,0.22811066,ISDB,BLFKVICPDXPVLY-IWNRCQDLSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Monochoria vaginalis,775192.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Commelinales'],['Pontederiaceae'],['Unknown'],['Monochoria'],['Monochoria vaginalis'],4,0,4.912442624568939
964,3797,-1,,,,0.0,MS1_match,MSWZFWKMSRAUBD-UHFFFAOYSA-N,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2",NC1C(O)OC(CO)C(O)C1O,C6H13NO5,pos_1_minus1proton2sodium,179.079372516,MSWZFWKMSRAUBD,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
965,3795,-1,,,,0.42953473,ISDB,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.718138933181763
966,3794,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.25700507,ISDB,JMKFFJXCNXMDKI-SNVBAGLBSA-N,"InChI=1S/C24H20O9/c1-10(12-6-17(29)23(31)18(30)7-12)21-14(26)8-15(27)22-16(28)9-20(33-24(21)22)11-3-4-19(32-2)13(25)5-11/h3-10,25-27,29-31H,1-2H3/t10-/m1/s1",COc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@H](C)c4cc(O)c(O)c(O)c4)c3o2)cc1O,C24H20O9,,452.11073222,JMKFFJXCNXMDKI,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Sarcopyramis nepalensis,5747503.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Myrtales'],['Melastomataceae'],['Unknown'],['Sarcopyramis'],['Sarcopyramis nepalensis'],4,2,6.028020262718201
967,3793,-1,,,,0.6986729,ISDB,LFJSDOPRELEYLN-UHFFFAOYSA-N,"InChI=1S/C11H14O/c1-8(2)10-6-5-7-11(12-4)9(10)3/h5-7H,1H2,2-4H3",C=C(C)c1cccc(OC)c1C,C11H14O,,162.104465068,LFJSDOPRELEYLN,Terpenoids,,,Piqueria trinervia,1007567.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Piqueria'],['Piqueria trinervia'],4,0,6.794691562652588
968,3792,154,Shikimates and Phenylpropanoids,Coumarins,Guaiane sesquiterpenoids,0.0,MS1_match,YHHSONZFOIEMCP-UHFFFAOYSA-O,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",C[N+](C)(C)CCOP(=O)(O)O,C5H15NO4P+,pos_1_1proton1dmso,184.07332101009,YHHSONZFOIEMCP,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
969,3790,-1,,,,0.0,MS1_match,OWNLLILEAVFEFO-UHFFFAOYSA-N,"InChI=1S/C17H34O4/c1-21-17(20)14-10-5-3-2-4-8-12-16(19)13-9-6-7-11-15-18/h16,18-19H,2-15H2,1H3",COC(=O)CCCCCCCCC(O)CCCCCCO,C17H34O4,pos_1_1proton1acetonitrile,302.245709568,OWNLLILEAVFEFO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
970,3786,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.6748545,ISDB,QFSDWLPMRWDFID-GUDFZDROSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,,756.21129368,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,3,10.199418067932129
971,3786,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.6748545,ISDB,QFSDWLPMRWDFID-CSNYLUTCSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,,756.2112936800003,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.199418067932129
972,3785,61,Polyketides,Steroids,Furans,0.0,MS1_match,YVBAUDVGOFCUSG-UHFFFAOYSA-N,"InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3",CCCCCc1ccco1,C9H14O,pos_2MH,138.104465068,YVBAUDVGOFCUSG,Polyketides,Cyclic polyketides,Furans,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5
973,3784,-1,,,,0.0,MS1_match,NGVDGCNFYWLIFO-UHFFFAOYSA-N,"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",Cc1ncc(COP(=O)(O)O)c(C=O)c1O,C8H10NO6P,pos_1_1proton,247.02457367,NGVDGCNFYWLIFO,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
974,3776,-1,,,,0.0,MS1_match,HASDUOHKNMHNJA-GDLVSTOPSA-N,"InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1",N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H](O)[C@H]1O,C12H17NO8,pos_1_1proton1isopropanol,303.095416504,HASDUOHKNMHNJA,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
975,3775,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1potassium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
976,3775,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1potassium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
977,3775,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1potassium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
978,3775,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1potassium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
979,3775,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1potassium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
980,3775,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1potassium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
981,3775,-1,,,,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1potassium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
982,3775,-1,,,,0.0,MS1_match,XGWIBNWDLMIPNF-UHFFFAOYSA-N,"InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)",N=c1nc(O)c2nc(CO)cnc2[nH]1,C7H7N5O2,pos_2MK,193.059974464,XGWIBNWDLMIPNF,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
983,3774,328,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Phenylethanoids,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_1_1proton1ammonium,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
984,3773,29,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.5878749,ISDB,,,,,,,RVNBVQKDPQVSOY,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.351499557495117
985,3771,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IJOPWQAWCGNMBI-IJKURQBASA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-15-11-16(19-6-18-11)21-7-20-15)26-5-10-13(24)14(25)12(23)9(4-22)27-10/h6-10,12-14,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8-,9+,10-,12-,13-,14-/m1/s1",C[C@H](CCNc1nc[nH]c2ncnc1-2)OC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C16H25N5O6,pos_3_2proton1sodium,383.18048352,IJOPWQAWCGNMBI,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
986,3771,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,DRPMMLWYLAPTPK-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_3_2proton1sodium,383.18048352,DRPMMLWYLAPTPK,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
987,3771,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WSELIHNWDGFXRQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2ncn(C3OC(CO)C(O)C(O)C3O)c12,C16H25N5O6,pos_3_2proton1sodium,383.18048352,WSELIHNWDGFXRQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
988,3771,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QRZHDHJUYBONQQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)",CC(CCNc1nc[nH]c2ncnc1-2)COC1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_3_2proton1sodium,383.18048352,QRZHDHJUYBONQQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
989,3771,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GFFGJBXGBJISGV-UHFFFAOYSA-N,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",Nc1nc[nH]c2ncnc1-2,C5H5N5,pos_1_1proton,135.05449516,GFFGJBXGBJISGV,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
990,3771,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GFFGJBXGBJISGV-UHFFFAOYSA-N,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",Nc1nc[nH]c2ncnc1-2,C5H5N5,pos_1_1proton,135.05449516,GFFGJBXGBJISGV,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
991,3771,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GFFGJBXGBJISGV-UHFFFAOYSA-N,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",Nc1nc[nH]c2ncnc1-2,C5H5N5,pos_1_1proton,135.05449516,GFFGJBXGBJISGV,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
992,3769,80,Shikimates and Phenylpropanoids,Stilbenoids,Monomeric stilbenes,0.0,MS1_match,CDRPUGZCRXZLFL-OWOJBTEDSA-N,"InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+",Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,C14H12O4,pos_2_2proton,244.073558864,CDRPUGZCRXZLFL,Shikimates and Phenylpropanoids,Stilbenoids,Monomeric stilbenes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
993,3768,20,Carbohydrates,Lysine alkaloids,Piperidine alkaloids,0.0,MS1_match,WNYADZVDBIBLJJ-UHFFFAOYSA-N,InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,O=NN1CCCC1,C4H8N2O,pos_2MCH3CNNa,100.063662876,WNYADZVDBIBLJJ,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
994,3766,-1,,,,0.0,MS1_match,QGXBDMJGAMFCBF-UHFFFAOYSA-N,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3",CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O,C19H30O2,pos_1_minus1proton1iron,290.2245802,QGXBDMJGAMFCBF,Terpenoids,Steroids,Androstane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
995,3766,-1,,,,0.0,MS1_match,NVKAWKQGWWIWPM-UHFFFAOYSA-N,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3",CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,C19H30O2,pos_1_minus1proton1iron,290.2245802,NVKAWKQGWWIWPM,Terpenoids,Steroids,Androstane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
996,3766,-1,,,,0.0,MS1_match,VVOAZFWZEDHOOU-UHFFFAOYSA-N,"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,C18H18O2,pos_1_1proton1dmso,266.130679816,VVOAZFWZEDHOOU,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
997,3764,68,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,JSCPZXGREHLRCU-UHFFFAOYSA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18,20-22,24-26,29H,3,9,11-17H2,1-2,4-6H3",C=C(C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C,C28H44O,pos_1_1proton1methanol,396.339216028,JSCPZXGREHLRCU,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
998,3764,68,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
999,3764,68,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1000,3763,-1,,,,0.20792937,ISDB,GBDITKZBAOCLPE-NGKWUEFESA-N,"InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)34(42)23-35(43)38(9)25-32(41)24-36(38,5)6/h11-23,32-33,41-42,44H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+,34-23-/t32-,33-,38-,39+,40+/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C(O)=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C,C40H56O5,,616.412774892,GBDITKZBAOCLPE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Crassostrea gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,0,1.8317174911499023
1001,3763,-1,,,,0.20792937,ISDB,GBDITKZBAOCLPE-NGKWUEFESA-N,"InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)34(42)23-35(43)38(9)25-32(41)24-36(38,5)6/h11-23,32-33,41-42,44H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+,34-23-/t32-,33-,38-,39+,40+/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C(O)=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C,C40H56O5,,616.412774892,GBDITKZBAOCLPE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Magallana gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,0,1.8317174911499023
1002,3758,327,Fatty acids,Sphingolipids,Sphingoid bases,0.44294205,ISDB,LNSIIDDYOVTXHK-KHHDSSOXSA-N,"InChI=1S/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18+/m0/s1",CCC[C@@H](O)CCCC[C@H]1CCC[C@H]2N[C@@H](C)[C@H](O)C[C@@H]12,C18H35NO2,,297.26677936,LNSIIDDYOVTXHK,Fatty acids,Sphingolipids,Sphingoid bases,Didemnum,872818.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Didemnidae'],['Unknown'],['Didemnum'],['Unknown'],2,3,5.27176821231842
1003,3757,-1,,,,0.0,MS1_match,ZGNBLKBZJBJFDG-UHFFFAOYSA-N,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)",C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O,C10H17NO6,pos_1_1potassium,247.105587264,ZGNBLKBZJBJFDG,Fatty acids,Fatty esters,Fatty acyl carnitines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1004,3756,-1,,,,0.0,MS1_match,WXIACXAKMZPXKX-AJZPPWIDSA-N,"InChI=1S/C18H19NO11/c20-12(21)4-13(22)28-6-11-14(23)15(24)16(25)18(30-11)29-7-1-2-10-8(3-7)9(5-19-10)17(26)27/h1-3,5,11,14-16,18-19,23-25H,4,6H2,(H,20,21)(H,26,27)/t11-,14-,15+,16-,18-/m1/s1",O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3[nH]cc(C(=O)O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O,C18H19NO11,pos_1_1proton1methanol,425.095810428,WXIACXAKMZPXKX,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1005,3756,-1,,,,0.0,MS1_match,SFCSLFWAODSGKQ-UHFFFAOYSA-N,"InChI=1S/C18H19NO11/c20-12(21)4-13(22)28-6-11-14(23)15(24)16(25)18(30-11)29-7-1-2-8-9(17(26)27)5-19-10(8)3-7/h1-3,5,11,14-16,18-19,23-25H,4,6H2,(H,20,21)(H,26,27)",O=C(O)CC(=O)OCC1OC(Oc2ccc3c(C(=O)O)c[nH]c3c2)C(O)C(O)C1O,C18H19NO11,pos_1_1proton1methanol,425.095810428,SFCSLFWAODSGKQ,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1006,3755,344,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,JLDIWYKSFMPIDW-UHFFFAOYSA-N,"InChI=1S/C20H40O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h21H,1-19H2,(H,22,23)",O=C(O)CCCCCCCCCCCCCCCCCCCO,C20H40O3,pos_1_1sodium1acetonitrile,328.29774514,JLDIWYKSFMPIDW,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1007,3753,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,IJOPWQAWCGNMBI-IJKURQBASA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-15-11-16(19-6-18-11)21-7-20-15)26-5-10-13(24)14(25)12(23)9(4-22)27-10/h6-10,12-14,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8-,9+,10-,12-,13-,14-/m1/s1",C[C@H](CCNc1nc[nH]c2ncnc1-2)OC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C16H25N5O6,pos_1_1sodium,383.18048352,IJOPWQAWCGNMBI,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1008,3753,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,DRPMMLWYLAPTPK-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_1_1sodium,383.18048352,DRPMMLWYLAPTPK,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1009,3753,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WSELIHNWDGFXRQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2ncn(C3OC(CO)C(O)C(O)C3O)c12,C16H25N5O6,pos_1_1sodium,383.18048352,WSELIHNWDGFXRQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1010,3753,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,QRZHDHJUYBONQQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)",CC(CCNc1nc[nH]c2ncnc1-2)COC1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_1_1sodium,383.18048352,QRZHDHJUYBONQQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1011,3752,344,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1012,3752,344,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,2,7.0
1013,3752,344,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,2,7.0
1014,3752,344,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0
1015,3752,344,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1016,3750,-1,,,,0.0,MS1_match,MEFKEPWMEQBLKI-AIRLBKTGSA-O,"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1",C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,C15H23N6O5S+,pos_1_1proton1acetonitrile,399.14451525609,MEFKEPWMEQBLKI,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1017,3747,-1,,,,0.0,MS1_match,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,pos_1_minus1proton2potassium,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1018,3747,-1,,,,0.0,MS1_match,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,pos_1_minus1proton2potassium,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
1019,3747,-1,,,,0.0,MS1_match,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,pos_1_minus1proton2potassium,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1020,3747,-1,,,,0.0,MS1_match,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,pos_1_minus1proton2potassium,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1021,3747,-1,,,,0.0,MS1_match,UTXNRISXYKZJTH-MRVPVSSYSA-N,"InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3/t8-/m1/s1",COc1cc(C(=O)[C@H](O)CO)ccc1O,C10H12O5,pos_1_1potassium,212.068473484,UTXNRISXYKZJTH,Shikimates and Phenylpropanoids,,,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
1022,3746,-1,,,,0.6137837,ISDB,XSXIVVZCUAHUJO-UHFFFAOYSA-N,"InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)",CCCCCC=CCC=CCCCCCCCCCC(=O)O,C20H36O2,,308.271530392,XSXIVVZCUAHUJO,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.455134868621826
1023,3744,-1,,,,0.20673983,ISDB,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Scapholeberis mucronata,166925.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Branchiopoda'],['Diplostraca'],['Daphniidae'],['Unknown'],['Scapholeberis'],['Scapholeberis mucronata'],3,0,3.8269593119621277
1024,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura metel,689835.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura metel'],4,0,6.905987024307251
1025,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura ferox,449193.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura ferox'],4,0,6.905987024307251
1026,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Anisodus luridus,100843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Anisodus'],['Anisodus luridus'],4,0,6.905987024307251
1027,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus aureus,626050.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus aureus'],4,0,6.905987024307251
1028,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura discolor,644783.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura discolor'],4,0,6.905987024307251
1029,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus pusillus,434585.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus pusillus'],4,0,6.905987024307251
1030,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Brugmansia ceratocaula,644781.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura ceratocaula'],4,0,6.905987024307251
1031,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-USLFZFAMSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura alba,445271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura leichhardtii'],4,0,6.905987024307251
1032,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-USLFZFAMSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Solanaceae,473827.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Unknown'],['Unknown'],['Unknown'],4,0,6.905987024307251
1033,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-XUDOQVRBSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15-,16+/m0/s1",CN1C2CC(OC(=O)[C@@H](CO)c3ccccc3)CC1[C@@H]1O[C@H]21,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus,655479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Unknown'],4,0,6.905987024307251
1034,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Atropa belladonna,232448.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Atropa'],['Atropa belladonna'],4,0,6.905987024307251
1035,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-USLFZFAMSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Duboisia leichhardtii,810423.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Duboisia'],['Duboisia leichhardtii'],4,0,6.905987024307251
1036,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-UHFFFAOYSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Duboisia arenitensis,3869504.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Duboisia'],['Duboisia arenitensis'],4,0,6.905987024307251
1037,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Cyphanthera tasmanica,5783971.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Cyphanthera'],['Cyphanthera tasmanica'],4,0,6.905987024307251
1038,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Anthocercis genistoides,6091602.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Anthocercis'],['Anthocercis genistoides'],4,0,6.905987024307251
1039,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Crenidium spinescens,286584.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Crenidium'],['Crenidium spinescens'],4,0,6.905987024307251
1040,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Cyphanthera odgersii,810419.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Cyphanthera'],['Cyphanthera odgersii'],4,0,6.905987024307251
1041,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Anthocercis ilicifolia,759262.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Anthocercis'],['Anthocercis ilicifolia'],4,0,6.905987024307251
1042,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-YOHVKPHQSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13?,14?,15-,16+",CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1[C@@H]1O[C@H]21,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Myoxanthus,556696.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Orchidaceae'],['Epidendreae'],['Myoxanthus'],['Unknown'],4,0,6.905987024307251
1043,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Cyphanthera myosotidea,994196.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Anthocercis'],['Anthocercis myosotidea'],4,0,6.905987024307251
1044,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Latua pubiflora,1011310.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Unknown'],['Latua'],['Latua pubiflora'],4,0,6.905987024307251
1045,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura kymatocarpa,3869520.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura kymatocarpa'],4,0,6.905987024307251
1046,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura pruinosa,445271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura leichhardtii'],4,0,6.905987024307251
1047,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura lanosa,4725112.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura lanosa'],4,0,6.905987024307251
1048,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-UHFFFAOYSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura stramonium var. tatula,840205.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura stramonium'],4,0,6.905987024307251
1049,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-UHFFFAOYSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura chlorantha,689835.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura metel'],4,0,6.905987024307251
1050,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Atropanthe sinensis,570499.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Atropanthe'],['Atropanthe sinensis'],4,0,6.905987024307251
1051,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus reticulatus,5921820.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus reticulatus'],4,0,6.905987024307251
1052,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura quercifolia,1055243.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura quercifolia'],4,0,6.905987024307251
1053,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus turcomanicus,855653.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus turcomanicus'],4,0,6.905987024307251
1054,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus muticus,689845.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus muticus'],4,0,6.905987024307251
1055,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura candida,843304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Brugmansia'],['Brugmansia arborea'],4,0,6.905987024307251
1056,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Mandragora autumnalis,512971.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Mandragoreae'],['Mandragora'],['Mandragora autumnalis'],4,0,6.905987024307251
1057,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Duboisia hopwoodii,434595.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Duboisia'],['Duboisia hopwoodii'],4,0,6.905987024307251
1058,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura innoxia,473815.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura inoxia'],4,0,6.905987024307251
1059,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Scopolia japonica,435703.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Scopolia'],['Scopolia japonica'],4,0,6.905987024307251
1060,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura leichhardtii,445271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura leichhardtii'],4,0,6.905987024307251
1061,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Solandra grandiflora,704910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solandreae'],['Solandra'],['Solandra grandiflora'],4,0,6.905987024307251
1062,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Brugmansia arborea,843304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Brugmansia'],['Brugmansia arborea'],4,0,6.905987024307251
1063,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura ceratocaula,644781.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura ceratocaula'],4,0,6.905987024307251
1064,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus albus,648295.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus albus'],4,0,6.905987024307251
1065,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Brugmansia sanguinea,445285.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Brugmansia'],['Brugmansia sanguinea'],4,0,6.905987024307251
1066,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Physochlaina alaica,6091886.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Physochlaina'],['Physochlaina alaica'],4,0,6.905987024307251
1067,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Mandragora turcomanica,855651.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Mandragoreae'],['Mandragora'],['Mandragora turcomanica'],4,0,6.905987024307251
1068,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Physochlaina orientalis,514337.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Physochlaina'],['Physochlaina orientalis'],4,0,6.905987024307251
1069,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus desertorum,434587.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus desertorum'],4,0,6.905987024307251
1070,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Scopolia parviflora,100828.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Scopolia'],['Scopolia parviflora'],4,0,6.905987024307251
1071,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-UHFFFAOYSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Scopolia carniolica,595763.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Scopolia'],['Scopolia carniolica'],4,0,6.905987024307251
1072,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-UHFFFAOYSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Brugmansia suaveolens,1096458.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Brugmansia'],['Brugmansia suaveolens'],4,0,6.905987024307251
1073,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-UHFFFAOYSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura arborea,843304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Brugmansia'],['Brugmansia arborea'],4,0,6.905987024307251
1074,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Duboisia myoporoides,810421.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Duboisia'],['Duboisia myoporoides'],4,0,6.905987024307251
1075,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Anisodus tanguticus,660902.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Anisodus'],['Anisodus tanguticus'],4,0,6.905987024307251
1076,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-USLFZFAMSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus niger,822716.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus niger'],4,0,6.905987024307251
1077,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-USLFZFAMSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura stramonium,822825.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura stramonium'],4,0,6.905987024307251
1078,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura wrightii,549356.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura wrightii'],4,0,6.905987024307251
1079,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura inoxia,473815.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura inoxia'],4,0,6.905987024307251
1080,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-VJQRDGCPSA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1",CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus tibesticus,6091885.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus tibesticus'],4,0,6.905987024307251
1081,3743,-1,,,,0.72649676,ISDB,STECJAGHUSJQJN-FWXGHANASA-N,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C17H21NO4,,303.147058152,STECJAGHUSJQJN,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Mandragora officinarum,232461.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Mandragoreae'],['Mandragora'],['Mandragora officinarum'],4,0,6.905987024307251
1082,3738,715,Fatty acids,Fatty amides,N-acyl amines,0.9600027,ISDB,OPZKBPQVWDSATI-ZHACJKMWSA-N,"InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h10-11,19-21,28H,3-9,12-18,22H2,1-2H3,(H,27,29)/b11-10+",CCCCCCCC/C=C/CCCCCCCC(=O)NCc1ccc(O)c(OC)c1,C26H43NO3,,417.324294236,OPZKBPQVWDSATI,,,,Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,7.84001088142395
1083,3738,715,Fatty acids,Fatty amides,N-acyl amines,0.9600027,ISDB,OPZKBPQVWDSATI-ZHACJKMWSA-N,"InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h10-11,19-21,28H,3-9,12-18,22H2,1-2H3,(H,27,29)/b11-10+",CCCCCCCC/C=C/CCCCCCCC(=O)NCc1ccc(O)c(OC)c1,C26H43NO3,,417.324294236,OPZKBPQVWDSATI,,,,Capsicum annuum var. annuum,433488.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,7.84001088142395
1084,3737,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6403797,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea alba,1066131.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea alba'],1,3,5.061518907546997
1085,3737,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6403797,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea deusta,720460.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea deusta'],1,3,5.061518907546997
1086,3737,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6403797,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Psephellus dealbatus,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,3,5.061518907546997
1087,3737,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6403797,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea montana,539760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea montana'],1,3,5.061518907546997
1088,3737,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6403797,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea dealbata,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,3,5.061518907546997
1089,3737,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6403797,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea cineraria,887129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea cineraria'],1,3,5.061518907546997
1090,3735,-1,,,,0.0,MS1_match,FERSMFQBWVBKQK-CXTTVELOSA-N,"InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1",CC(C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,C16H27NO11,pos_1_1proton1isopropanol,409.1584106839998,FERSMFQBWVBKQK,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1091,3734,146,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,LQJKLTWHJMDOQD-UHFFFAOYSA-N,"InChI=1S/C31H53NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31(33)32-29-30-26-23-22-24-27-30/h9-10,22-24,26-27H,2-8,11-21,25,28-29H2,1H3,(H,32,33)",CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCc1ccccc1,C31H53NO,pos_1_1proton1methanol,455.412715316,LQJKLTWHJMDOQD,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
1092,3731,596,Terpenoids,Apocarotenoids,Apocarotenoids (β-),0.49296746,ISDB,HQPQTQQUHPFUOA-ZCPYHVQDSA-N,"InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+/t25-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O)C(C)(C)C[C@H](O)C1,C27H36O2,,392.271530392,HQPQTQQUHPFUOA,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,3,7.4718698263168335
1093,3728,158,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.23447719,ISDB,HOMYIYLRRDTKAA-HIMJKWBMSA-N,"InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1",CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCC,C40H75NO9,,713.54418298,HOMYIYLRRDTKAA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Euphoria longana,7768698.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Coleoptera'],['Scarabaeidae'],['Unknown'],['Euphoria'],['Euphoria longana'],4,3,6.43790876865387
1094,3727,-1,,,,0.0,MS1_match,AGVWUSXOLCAMND-FHCXDJKBSA-N,"InChI=1S/C35H36N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,38,42,44H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,35-/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@](O)(C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,C35H36N4O6,pos_1_1proton,608.263484872,AGVWUSXOLCAMND,Alkaloids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1095,3726,506,Shikimates and Phenylpropanoids,,,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_2_2sodium,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5
1096,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1097,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1098,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1099,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1100,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1101,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1102,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0
1103,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1104,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0
1105,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1106,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0
1107,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0
1108,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1109,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0
1110,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0
1111,3725,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1112,3724,19,Fatty acids,Sphingolipids,Sphingoid bases,0.55723125,ISDB,PKCDBAJESFUNQJ-BUWFCSEKSA-N,"InChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h3,6-7,15-16,18H,1,4-5,8-14,17H2,2H3/b7-6+/t15-,16+/m0/s1",C=CCC/C=C/CCCCCCC[C@@H](O)[C@H](C)N,C16H31NO,,253.240564612,PKCDBAJESFUNQJ,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,5.728924989700317
1113,3723,-1,,,,0.0,MS1_match,ASPNXCICLVYQCJ-UVLCOCDESA-N,"InChI=1S/C17H22N2O7/c1-24-11-6-9(7-13-18-4-5-19-13)2-3-10(11)25-17-16(23)15(22)14(21)12(8-20)26-17/h2-6,12,14-17,20-23H,7-8H2,1H3,(H,18,19)/t12-,14+,15+,16-,17-/m1/s1",COc1cc(Cc2ncc[nH]2)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C17H22N2O7,pos_1_1proton,366.142701044,ASPNXCICLVYQCJ,Alkaloids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
1114,3719,484,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.431117,ISDB,FPWHKDBDECIWEO-UHFFFAOYSA-N,"InChI=1S/C16H28O3/c1-5-13(6-2)9-10-16(18)19-12-11-15(17)14(7-3)8-4/h9,14H,5-8,10-12H2,1-4H3",CCC(=CCC(=O)OCCC(=O)C(CC)CC)CC,C16H28O3,,268.203844756,FPWHKDBDECIWEO,Fatty acids,Fatty esters,Wax monoesters,Cassinia uncata,750186.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Gnaphalieae'],['Cassinia'],['Cassinia uncata'],4,3,7.224467992782593
1115,3718,-1,,,,0.21974622,ISDB,JGSQZCHIKVHDQV-UHFFFAOYSA-N,"InChI=1S/C16H14N2O/c1-18-15(11-12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16(18)19/h2-10H,11H2,1H3",Cn1c(Cc2ccccc2)nc2ccccc2c1=O,C16H14N2O,,250.110613068,JGSQZCHIKVHDQV,Alkaloids,Anthranilic acid alkaloids,Quinazoline alkaloids,Centaurea iberica,726027.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea iberica'],4,0,4.878984868526459
1116,3715,-1,,,,0.0,MS1_match,FDKRLXBXYZKWRZ-UHFFFAOYSA-N,"InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,36,38H,1,8-11H2,2-6H3,(H,39,40)",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)C(C)C5CCC(=O)O)C4=N3)C(CC)=C1C,C33H34N4O3,pos_1_1proton,534.263090948,FDKRLXBXYZKWRZ,Alkaloids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1117,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1118,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
1119,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5
1120,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
1121,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
1122,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
1123,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
1124,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5
1125,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5
1126,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,C16H32O2,pos_1_1proton1methanol,256.240230264,IPCSVZSSVZVIGE,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
1127,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1isopropanol,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1128,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1isopropanol,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5
1129,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1isopropanol,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
1130,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1isopropanol,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
1131,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1isopropanol,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
1132,3714,392,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1isopropanol,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5
1133,3713,204,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,3,4.822180271148682
1134,3713,204,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Rhizoclonium hieroglyphicum,871596.0,['Eukaryota'],['Archaeplastida'],['Chlorophyta'],['Ulvophyceae'],['Cladophorales'],['Cladophoraceae'],['Unknown'],['Rhizoclonium'],['Rhizoclonium hieroglyphicum'],1,3,4.822180271148682
1135,3713,204,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Beauveria bassiana,859705.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Hypocreales'],['Cordycipitaceae'],['Unknown'],['Beauveria'],['Beauveria bassiana'],1,3,4.822180271148682
1136,3713,204,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Equisetum telmateia,93158.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Polypodiopsida'],['Equisetales'],['Equisetaceae'],['Unknown'],['Equisetum'],['Equisetum telmateia'],1,3,4.822180271148682
1137,3713,204,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Asparagus officinalis,748359.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Asparagaceae'],['Unknown'],['Asparagus'],['Asparagus officinalis'],1,3,4.822180271148682
1138,3713,204,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Annona glabra,209798.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Annoneae'],['Annona'],['Annona glabra'],1,3,4.822180271148682
1139,3713,204,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Cannabis sativa,84004.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Cannabaceae'],['Unknown'],['Cannabis'],['Cannabis sativa'],1,3,4.822180271148682
1140,3713,204,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],1,3,4.822180271148682
1141,3713,204,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,3,4.822180271148682
1142,3713,204,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,3,4.822180271148682
1143,3713,204,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Mangifera indica,807634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Anacardiaceae'],['Unknown'],['Mangifera'],['Mangifera indica'],1,3,4.822180271148682
1144,3713,204,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Panax ginseng,524063.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Araliaceae'],['Unknown'],['Panax'],['Panax ginseng'],1,3,4.822180271148682
1145,3713,204,Fatty acids,Fatty amides,Primary amides,0.58054507,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Pseudo-nitzschia multistriata,252626.0,['Eukaryota'],['Unknown'],['Bacillariophyta'],['Bacillariophyceae'],['Unknown'],['Unknown'],['Unknown'],['Pseudo-nitzschia'],['Pseudo-nitzschia multistriata'],1,3,4.822180271148682
1146,3712,-1,,,,0.23239358,ISDB,ABTMNXMGKVGBEE-UHFFFAOYSA-N,"InChI=1S/C30H38O/c1-14-18(10-17-11-19(14)28(17,4)5)26-22-12-20(29(22,6)7)15(2)24(26)25-16(3)21-13-23(27(25)31)30(21,8)9/h10,17,22-23,31H,11-13H2,1-9H3",CC1=C2CC(C=C1C1=C(C3=C(O)C4CC(=C3C)C4(C)C)C(C)=C3CC1C3(C)C)C2(C)C,C30H38O,,414.292265836,ABTMNXMGKVGBEE,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Origanum cordifolium,5801117.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Mentheae'],['Origanum'],['Origanum cordifolium'],4,0,4.9295743107795715
1147,3711,-1,,,,0.27742082,ISDB,VXBGAIGCXTVEGW-VMPITWQZSA-N,"InChI=1S/C15H17NO/c1-3-4-5-8-12-11-15(17-2)13-9-6-7-10-14(13)16-12/h5-11H,3-4H2,1-2H3/b8-5+",CCC/C=C/c1cc(OC)c2ccccc2n1,C15H17NO,,227.131014164,VXBGAIGCXTVEGW,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Angostura longiflora,6125790.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Angostura'],['Angostura longiflora'],4,0,5.109683275222778
1148,3707,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.2609814,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,6.543925642967224
1149,3705,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.80810857,ISDB,PORPGKSIWVNTJC-XTEVQFBVSA-N,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-15H,2-7,16-17H2,1H3,(H,19,20)/b9-8?,11-10?,13-12?,15-14+",CCCCCCCC=CC=CC=C/C=C/CCC(=O)O,C18H28O2,,276.208930136,PORPGKSIWVNTJC,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Ixora chinensis,319890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora chinensis'],4,2,8.232434272766113
1150,3704,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_1_1proton,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1151,3701,-1,,,,0.0,MS1_match,AHEVKYYGXVEWNO-UEPZRUIBSA-N,"InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1",CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C29H38N4O10,pos_1_minus1proton2sodium,602.258793416,AHEVKYYGXVEWNO,Polyketides,Polycyclic aromatic polyketides,Tetracyclines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1152,3700,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,HJCMDXDYPOUFDY-WHFBIAKZSA-N,"InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,C8H15N3O4,pos_1_1proton1ethylamine,217.10625596,HJCMDXDYPOUFDY,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1153,3699,-1,,,,0.0,MS1_match,JZKXXXDKRQWDET-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1cccc(O)c1)C(=O)O,C9H11NO3,pos_1_1proton1acetonitrile,181.073893212,JZKXXXDKRQWDET,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1154,3699,-1,,,,0.0,MS1_match,OUYCCCASQSFEME-UHFFFAOYSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",NC(Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton1acetonitrile,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1155,3699,-1,,,,0.0,MS1_match,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton1acetonitrile,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
1156,3699,-1,,,,0.0,MS1_match,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton1acetonitrile,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1157,3699,-1,,,,0.0,MS1_match,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,pos_1_1proton1acetonitrile,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1158,3699,-1,,,,0.0,MS1_match,JBCLFWXMTIKCCB-VIFPVBQESA-N,"InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1",NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,C11H14N2O3,pos_1_1proton,222.100442308,JBCLFWXMTIKCCB,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1159,3699,-1,,,,0.0,MS1_match,JAAYVMHPQAMBJS-UHFFFAOYSA-N,"InChI=1S/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3",COC(=O)c1cn(OC)c2ccccc12,C11H11NO3,pos_1_1proton1ammonium,205.073893212,JAAYVMHPQAMBJS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1160,3699,-1,,,,0.0,MS1_match,LZEDEUNADWSJKX-UHFFFAOYSA-N,"InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14)",[O-][N+](O)=CCc1c[nH]c2ccccc12,C10H10N2O2,pos_1_1proton1methanol,190.07422756,LZEDEUNADWSJKX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1161,3699,-1,,,,0.0,MS1_match,YLXMGRTUPUJSOT-UHFFFAOYSA-N,"InChI=1S/C10H10N2O2/c11-9(13)5-7-6-3-1-2-4-8(6)12-10(7)14/h1-4,7H,5H2,(H2,11,13)(H,12,14)",NC(=O)CC1C(=O)Nc2ccccc21,C10H10N2O2,pos_1_1proton1methanol,190.07422756,YLXMGRTUPUJSOT,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1162,3699,-1,,,,0.0,MS1_match,DLPOANDLVJHGGA-SSDOTTSWSA-N,"InChI=1S/C10H10N2O2/c11-10(14)7-5-9(13)12-8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H2,11,14)(H,12,13)/t7-/m1/s1",NC(=O)[C@@H]1CC(=O)Nc2ccccc21,C10H10N2O2,pos_1_1proton1methanol,190.07422756,DLPOANDLVJHGGA,Alkaloids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1163,3692,103,Carbohydrates,Fatty Acids and Conjugates,Monosaccharides,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_1_1proton1acetonitrile,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1164,3692,103,Carbohydrates,Fatty Acids and Conjugates,Monosaccharides,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_1_1proton1acetonitrile,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1165,3690,-1,,,,0.6379536,ISDB,,,,,,,STNMCYGVYVEEFU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.551814317703247
1166,3688,-1,,,,0.0,MS1_match,OOFWCWCUKUVTKD-UHFFFAOYSA-N,"InChI=1S/C12H14O4/c1-8(13)4-5-9-6-10(15-2)12(14)11(7-9)16-3/h4-7,14H,1-3H3",COc1cc(C=CC(C)=O)cc(OC)c1O,C12H14O4,pos_1_1proton2acetonitrile,222.089208928,OOFWCWCUKUVTKD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1167,3687,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SEOVTRFCIGRIMH-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",O=C(O)Cc1c[nH]c2ccccc12,C10H9NO2,pos_2MHCH3CN,175.063328528,SEOVTRFCIGRIMH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
1168,3687,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SEOVTRFCIGRIMH-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",O=C(O)Cc1c[nH]c2ccccc12,C10H9NO2,pos_2MHCH3CN,175.063328528,SEOVTRFCIGRIMH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1169,3687,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SEOVTRFCIGRIMH-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",O=C(O)Cc1c[nH]c2ccccc12,C10H9NO2,pos_2MHCH3CN,175.063328528,SEOVTRFCIGRIMH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
1170,3687,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SEOVTRFCIGRIMH-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",O=C(O)Cc1c[nH]c2ccccc12,C10H9NO2,pos_2MHCH3CN,175.063328528,SEOVTRFCIGRIMH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
1171,3687,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,QXAUTQFAWKKNLM-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3",COC(=O)c1c[nH]c2ccccc12,C10H9NO2,pos_2MHCH3CN,175.063328528,QXAUTQFAWKKNLM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1172,3687,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OBFAPCIUSYHFIE-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2",O=CCc1c[nH]c2ccc(O)cc12,C10H9NO2,pos_2MHCH3CN,175.063328528,OBFAPCIUSYHFIE,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1173,3687,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NFGIENSPALNOON-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3",COn1cc(C=O)c2ccccc21,C10H9NO2,pos_2MHCH3CN,175.063328528,NFGIENSPALNOON,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1174,3687,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NFGIENSPALNOON-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3",COn1cc(C=O)c2ccccc21,C10H9NO2,pos_2MHCH3CN,175.063328528,NFGIENSPALNOON,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
1175,3687,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NFGIENSPALNOON-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3",COn1cc(C=O)c2ccccc21,C10H9NO2,pos_2MHCH3CN,175.063328528,NFGIENSPALNOON,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
1176,3687,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NFGIENSPALNOON-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3",COn1cc(C=O)c2ccccc21,C10H9NO2,pos_2MHCH3CN,175.063328528,NFGIENSPALNOON,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
1177,3687,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NFGIENSPALNOON-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3",COn1cc(C=O)c2ccccc21,C10H9NO2,pos_2MHCH3CN,175.063328528,NFGIENSPALNOON,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea var. capitata,833629.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
1178,3687,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,HVRCLXXJIQTXHC-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)",Cn1cc(C(=O)O)c2ccccc21,C10H9NO2,pos_2MHCH3CN,175.063328528,HVRCLXXJIQTXHC,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1179,3687,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,HVRCLXXJIQTXHC-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)",Cn1cc(C(=O)O)c2ccccc21,C10H9NO2,pos_2MHCH3CN,175.063328528,HVRCLXXJIQTXHC,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
1180,3686,-1,,,,0.0,MS1_match,RADKZDMFGJYCBB-UHFFFAOYSA-N,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",Cc1ncc(CO)c(C=O)c1O,C8H9NO3,pos_1_1proton1ethylamine,167.058243148,RADKZDMFGJYCBB,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1181,3686,-1,,,,0.0,MS1_match,BKAJNAXTPSGJCU-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CC(C)CC(=O)C(=O)O,C6H10O3,pos_1_1proton2acetonitrile,130.06299418,BKAJNAXTPSGJCU,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1182,3686,-1,,,,0.0,MS1_match,JVQYSWDUAOAHFM-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CCC(C)C(=O)C(=O)O,C6H10O3,pos_1_1proton2acetonitrile,130.06299418,JVQYSWDUAOAHFM,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1183,3686,-1,,,,0.0,MS1_match,XNIHZNNZJHYHLC-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)",CCCCC(=O)C(=O)O,C6H10O3,pos_1_1proton2acetonitrile,130.06299418,XNIHZNNZJHYHLC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1184,3685,-1,,,,0.0,MS1_match,ZNXZGRMVNNHPCA-VIFPVBQESA-N,"InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1",CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS,C11H22N2O4S,pos_2MFe,278.130028184,ZNXZGRMVNNHPCA,Fatty acids,Fatty amides,N-acyl amines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1185,3685,-1,,,,0.0,MS1_match,OMSJCIOTCFHSIT-KNUOEEMSSA-N,"InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1",O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12,C15H15NO6,pos_1_1proton,305.0899372,OMSJCIOTCFHSIT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1186,3685,-1,,,,0.0,MS1_match,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,"InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)",Cc1cc2nc3nc(O)nc(O)c3nc2cc1C,C12H10N4O2,pos_1_1sodium1acetonitrile,242.08037556,ZJTJUVIJVLLGSP,Alkaloids,Anthranilic acid alkaloids,Phenazine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1187,3685,-1,,,,0.0,MS1_match,SBHXYTNGIZCORC-ZDUSSCGKSA-N,"InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,C15H12O6,pos_1_1proton1ammonium,288.063388104,SBHXYTNGIZCORC,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
1188,3685,-1,,,,0.0,MS1_match,SBHXYTNGIZCORC-ZDUSSCGKSA-N,"InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,C15H12O6,pos_1_1proton1ammonium,288.063388104,SBHXYTNGIZCORC,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1189,3685,-1,,,,0.0,MS1_match,SBHXYTNGIZCORC-ZDUSSCGKSA-N,"InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1",O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,C15H12O6,pos_1_1proton1ammonium,288.063388104,SBHXYTNGIZCORC,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
1190,3685,-1,,,,0.0,MS1_match,PADQINQHPQKXNL-GJZGRUSLSA-N,"InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15-/m0/s1",O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,PADQINQHPQKXNL,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
1191,3685,-1,,,,0.0,MS1_match,PADQINQHPQKXNL-LSDHHAIUSA-N,"InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,PADQINQHPQKXNL,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
1192,3685,-1,,,,0.0,MS1_match,PADQINQHPQKXNL-GJZGRUSLSA-N,"InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15-/m0/s1",O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,PADQINQHPQKXNL,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1193,3685,-1,,,,0.0,MS1_match,PADQINQHPQKXNL-GJZGRUSLSA-N,"InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15-/m0/s1",O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,PADQINQHPQKXNL,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1194,3685,-1,,,,0.0,MS1_match,PADQINQHPQKXNL-LSDHHAIUSA-N,"InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,PADQINQHPQKXNL,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
1195,3685,-1,,,,0.0,MS1_match,IFZSQKSMKJRXKL-UHFFFAOYSA-N,"InChI=1S/C15H12O6/c16-9(7-6-8-4-2-1-3-5-8)10-11(17)13(19)15(21)14(20)12(10)18/h1-7,17-21H",O=C(C=Cc1ccccc1)c1c(O)c(O)c(O)c(O)c1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,IFZSQKSMKJRXKL,Shikimates and Phenylpropanoids,Flavonoids,Chalcones,Brassica alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
1196,3685,-1,,,,0.0,MS1_match,IFZSQKSMKJRXKL-UHFFFAOYSA-N,"InChI=1S/C15H12O6/c16-9(7-6-8-4-2-1-3-5-8)10-11(17)13(19)15(21)14(20)12(10)18/h1-7,17-21H",O=C(C=Cc1ccccc1)c1c(O)c(O)c(O)c(O)c1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,IFZSQKSMKJRXKL,Shikimates and Phenylpropanoids,Flavonoids,Chalcones,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1197,3685,-1,,,,0.0,MS1_match,IFZSQKSMKJRXKL-UHFFFAOYSA-N,"InChI=1S/C15H12O6/c16-9(7-6-8-4-2-1-3-5-8)10-11(17)13(19)15(21)14(20)12(10)18/h1-7,17-21H",O=C(C=Cc1ccccc1)c1c(O)c(O)c(O)c(O)c1O,C15H12O6,pos_1_1proton1ammonium,288.063388104,IFZSQKSMKJRXKL,Shikimates and Phenylpropanoids,Flavonoids,Chalcones,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
1198,3684,95,Fatty acids,Fatty esters,Wax monoesters,0.7419404,ISDB,,,,,,,CEZLGLLDSAKBNX,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.967761516571045
1199,3679,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FDKWRPBBCBCIGA-REOHCLBHSA-N,"InChI=1S/C3H6NO2Se/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1",N[C@@H](C[Se])C(=O)O,C3H6NO2Se,pos_2MHNH3,167.956374732,FDKWRPBBCBCIGA,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1200,3678,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-LFHLZQBKSA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.1004445079999,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1201,3678,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
1202,3678,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
1203,3678,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-LFHLZQBKSA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.1004445079999,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1204,3678,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
1205,3678,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
1206,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YPWHZCPMOQGCDQ-WNZLTNKYSA-N,"InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21+/m1/s1",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056145999977,YPWHZCPMOQGCDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
1207,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,3,7.5
1208,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Eutrema scapiflorum,95692.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema scapiflorum'],6,3,7.5
1209,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
1210,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5
1211,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5
1212,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5
1213,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5
1214,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,3,7.5
1215,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-DTGCRPNFSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.1005614599998,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Pachyphragma macrophyllum,910622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Pachyphragma'],['Pachyphragma macrophyllum'],6,3,7.5
1216,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,3,7.5
1217,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,3,7.5
1218,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
1219,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
1220,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
1221,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1222,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,3,7.5
1223,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,3,7.5
1224,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,3,7.5
1225,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-NBLZTSJTSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17-,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.1005614599999,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1226,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
1227,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,3,7.5
1228,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,3,7.5
1229,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-NBLZTSJTSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17-,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.1005614599999,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1230,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Eutrema scapiflorum,95692.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema scapiflorum'],6,3,7.5
1231,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
1232,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,3,7.5
1233,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-NBLZTSJTSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17-,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.1005614599999,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1234,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
1235,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QPHXPNUXTNHJOF-XNFUJFQVSA-N,"InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056145999977,QPHXPNUXTNHJOF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,3,7.5
1236,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
1237,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5
1238,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5
1239,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
1240,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
1241,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1242,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OXGUCUVFOIWWQJ-LDWSSRBJSA-N,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18-,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056146,OXGUCUVFOIWWQJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
1243,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OXGUCUVFOIWWQJ-HQBVPOQASA-N,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.1005614599998,OXGUCUVFOIWWQJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
1244,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OXGUCUVFOIWWQJ-HQBVPOQASA-N,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.1005614599998,OXGUCUVFOIWWQJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1245,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OXGUCUVFOIWWQJ-LDWSSRBJSA-N,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18-,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.10056146,OXGUCUVFOIWWQJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
1246,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OXGUCUVFOIWWQJ-HQBVPOQASA-N,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.1005614599998,OXGUCUVFOIWWQJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
1247,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
1248,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OXGUCUVFOIWWQJ-HQBVPOQASA-N,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,C21H20O11,pos_1_1proton,448.1005614599998,OXGUCUVFOIWWQJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1249,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YPWHZCPMOQGCDQ-HMGRVEAOSA-N,"InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,YPWHZCPMOQGCDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
1250,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YPWHZCPMOQGCDQ-WNZLTNKYSA-N,"InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21+/m1/s1",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056145999977,YPWHZCPMOQGCDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
1251,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YPWHZCPMOQGCDQ-HMGRVEAOSA-N,"InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,YPWHZCPMOQGCDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
1252,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YPWHZCPMOQGCDQ-WNZLTNKYSA-N,"InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21+/m1/s1",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056145999977,YPWHZCPMOQGCDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
1253,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YPWHZCPMOQGCDQ-HMGRVEAOSA-N,"InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,YPWHZCPMOQGCDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
1254,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,3,7.5
1255,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-DTGCRPNFSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.1005614599998,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Pachyphragma macrophyllum,910622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Pachyphragma'],['Pachyphragma macrophyllum'],6,3,7.5
1256,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5
1257,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5
1258,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,3,7.5
1259,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-DTGCRPNFSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.1005614599998,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Pachyphragma macrophyllum,910622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Pachyphragma'],['Pachyphragma macrophyllum'],6,3,7.5
1260,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,3,7.5
1261,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,3,7.5
1262,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
1263,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
1264,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,3,7.5
1265,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
1266,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,3,7.5
1267,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Eutrema scapiflorum,95692.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema scapiflorum'],6,3,7.5
1268,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
1269,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5
1270,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5
1271,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5
1272,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5
1273,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,3,7.5
1274,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,JPUKWEQWGBDDQB-QSOFNFLRSA-N,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,JPUKWEQWGBDDQB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1275,3676,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,HOUHSBKVSRPPGO-GNPVFZCLSA-N,"InChI=1S/C21H20O11/c22-7-12(26)19-16(28)17(29)21(31-19)32-20-15(27)14-11(25)5-10(24)6-13(14)30-18(20)8-1-3-9(23)4-2-8/h1-6,12,16-17,19,21-26,28-29H,7H2/t12-,16-,17-,19-,21+/m1/s1",O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C21H20O11,pos_1_1proton,448.10056146,HOUHSBKVSRPPGO,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5
1276,3675,-1,,,,0.4277869,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum integrifoliolum,6125676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum integrifoliolum'],1,0,2.7111475467681885
1277,3675,-1,,,,0.4277869,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,0,2.7111475467681885
1278,3675,-1,,,,0.4277869,ISDB,GJDPGFHVEKFXEZ-UHFFFAOYSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)",CCCCCCCCCC=CC=CC(=O)NCC(C)(C)O,C18H33NO2,,295.251129296,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,0,2.7111475467681885
1279,3671,-1,,,,0.0,MS1_match,UHDGCWIWMRVCDJ-XVFCMESISA-N,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1,C9H13N3O5,pos_2MH,243.085520516,UHDGCWIWMRVCDJ,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1280,3671,-1,,,,0.0,MS1_match,UHDGCWIWMRVCDJ-PSQAKQOGSA-N,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m0/s1",N=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)n1,C9H13N3O5,pos_2MH,243.085520516,UHDGCWIWMRVCDJ,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1281,3670,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,ZDXPYRJPNDTMRX-VKHMYHEASA-N,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",NC(=O)CC[C@H](N)C(=O)O,C5H10N2O3,pos_2MK,146.06914218,ZDXPYRJPNDTMRX,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1282,3670,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,ZDXPYRJPNDTMRX-VKHMYHEASA-N,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",NC(=O)CC[C@H](N)C(=O)O,C5H10N2O3,pos_2MK,146.06914218,ZDXPYRJPNDTMRX,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1283,3670,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,CXISPYVYMQWFLE-VKHMYHEASA-N,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",C[C@H](N)C(=O)NCC(=O)O,C5H10N2O3,pos_2MK,146.06914218,CXISPYVYMQWFLE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1284,3667,-1,,,,0.0,MS1_match,KRNYOVHEKOBTEF-YUMQZZPRSA-N,"InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1",CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C,C10H20N2O3,pos_1_1proton1dmso,216.1473925,KRNYOVHEKOBTEF,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1285,3667,-1,,,,0.0,MS1_match,OGGRSJFVXREKOR-CIUDSAMLSA-N,"InChI=1S/C11H22N2O3S/c1-4-7(2)9(11(15)16)13-10(14)8(12)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O,C11H22N2O3S,pos_1_1proton1methanol,262.135113564,OGGRSJFVXREKOR,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1286,3667,-1,,,,0.0,MS1_match,PBOUVYGPDSARIS-IUCAKERBSA-N,"InChI=1S/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O,C11H22N2O3S,pos_1_1proton1methanol,262.135113564,PBOUVYGPDSARIS,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1287,3666,-1,,,,0.0,MS1_match,DXNCZXXFRKPEPY-UHFFFAOYSA-N,"InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)",O=C(O)CCCCCCCCCCCC(=O)O,C13H24O4,pos_2MNa,244.167459248,DXNCZXXFRKPEPY,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1288,3666,-1,,,,0.0,MS1_match,RUWSLQOIGKYPEZ-YPXRAQKDSA-N,"InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/b9-7+,11-10+/t16-,17+,19+,20+/m1/s1",CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C)C(=O)O,C24H39N5O6,pos_1_1proton1ammonium,493.290033968,RUWSLQOIGKYPEZ,Amino acids and Peptides,Oligopeptides,Cyclic peptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1289,3663,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-PYTIZSGZSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21?,22-,23-,24?,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(C)[C@H](O)C(O)[C@@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1290,3663,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-KMQBRCISSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0
1291,3663,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
1292,3663,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
1293,3663,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
1294,3663,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1295,3663,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
1296,3663,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1297,3663,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
1298,3663,-1,,,,0.0,MS1_match,AQQFWSYLUDMDBP-ODEMIOGVSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,AQQFWSYLUDMDBP,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0
1299,3663,-1,,,,0.0,MS1_match,HGWRKIOMUDWHHZ-WJRKJMBXSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-25(39)27(21(35)17(8-30)42-26)44-28-24(38)23(37)20(34)16(7-29)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24-,25+,26+,27+,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,HGWRKIOMUDWHHZ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1300,3663,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
1301,3663,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
1302,3663,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_2_2sodium,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
1303,3663,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_2_2sodium,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
1304,3659,-1,,,,0.5350428,ISDB,YIKKMWSQVKJCOP-ABXCMAEBSA-N,"InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1",CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C27H44O2,,400.334130648,YIKKMWSQVKJCOP,Terpenoids,Steroids,Cholestane steroids,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,0,7.14017128944397
1305,3656,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton2acetonitrile,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1306,3656,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton2acetonitrile,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1307,3656,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton2acetonitrile,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
1308,3656,-1,,,,0.0,MS1_match,SYTYLPHCLSSCOJ-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3",COc1cc2oc(=O)ccc2cc1O,C10H8O4,pos_1_1proton2acetonitrile,192.042258736,SYTYLPHCLSSCOJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1309,3656,-1,,,,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_2MH,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1310,3656,-1,,,,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_2MH,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1311,3656,-1,,,,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_2MH,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1312,3656,-1,,,,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_2MH,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1313,3655,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,HZSAJDVWZRBGIF-UHFFFAOYSA-N,"InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)",Cc1ncc(C[n+]2csc(CCOP(=O)([O-])O)c2C)c(N)n1,C12H17N4O4PS,pos_1_1proton1isopropanol,344.07081265399995,HZSAJDVWZRBGIF,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
1314,3654,371,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.83225995,ISDB,,,,,,,CEMNHCRICAGQBY,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.3290398120880127
1315,3652,-1,,,,0.57493275,ISDB,,,,,,,XCADPUVJDQXSTQ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.2997310161590576
1316,3651,-1,,,,0.0,MS1_match,KZSJWQVXQDYKAN-GUVYXZIWSA-N,"InChI=1S/C21H22O8/c1-25-15-6-11(7-16(26-2)19(15)22)5-13-10-14(29-21(13)24)12-8-17(27-3)20(23)18(9-12)28-4/h5-9,14,22-23H,10H2,1-4H3/b13-5+/t14-/m0/s1",COc1cc(/C=C2\C[C@@H](c3cc(OC)c(O)c(OC)c3)OC2=O)cc(OC)c1O,C21H22O8,pos_1_1proton1ammonium,402.131467664,KZSJWQVXQDYKAN,Shikimates and Phenylpropanoids,Stilbenoids,Stilbenolignans,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0
1317,3649,52,Amino acids and Peptides,Small peptides,Aminoacids,0.268643,ISDB,AOYJXBVIPWAMOG-PKNBQFBNSA-N,"InChI=1S/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h9,12H,2-8,10H2,1H3/b11-9+",CSCCCCCCCC/C=N/O,C10H21NOS,,203.134385292,AOYJXBVIPWAMOG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.074571967124939
1318,3647,185,Amino acids and Peptides,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,OONXYOAWMIVMCI-UHFFFAOYSA-N,"InChI=1S/C20H38O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h11,14,19,21H,2-10,12-13,15-18H2,1H3,(H,22,23)",CCCCCCC(O)CC=CCCCCCCCCCC(=O)O,C20H38O3,pos_2_2sodium,326.282095076,OONXYOAWMIVMCI,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Physaria fendleri,638924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Physaria'],['Physaria fendleri'],6,3,7.5
1319,3646,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,DRPMMLWYLAPTPK-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_1_1proton1acetonitrile,383.18048352,DRPMMLWYLAPTPK,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1320,3646,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,WSELIHNWDGFXRQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2ncn(C3OC(CO)C(O)C(O)C3O)c12,C16H25N5O6,pos_1_1proton1acetonitrile,383.18048352,WSELIHNWDGFXRQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1321,3646,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,QRZHDHJUYBONQQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)",CC(CCNc1nc[nH]c2ncnc1-2)COC1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_1_1proton1acetonitrile,383.18048352,QRZHDHJUYBONQQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1322,3644,-1,,,,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1ethylamine,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1323,3644,-1,,,,0.0,MS1_match,GLDQAMYCGOIJDV-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cccc(O)c1O,C7H6O4,pos_1_1proton1ethylamine,154.026608672,GLDQAMYCGOIJDV,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
1324,3644,-1,,,,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
1325,3644,-1,,,,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1326,3644,-1,,,,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
1327,3644,-1,,,,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1328,3644,-1,,,,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1329,3644,-1,,,,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
1330,3644,-1,,,,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1331,3644,-1,,,,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1ethylamine,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
1332,3644,-1,,,,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1ethylamine,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
1333,3644,-1,,,,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1ethylamine,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1334,3644,-1,,,,0.0,MS1_match,BTJIUGUIPKRLHP-UHFFFAOYSA-N,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",O=[N+]([O-])c1ccc(O)cc1,C6H5NO3,pos_1_1proton1isopropanol,139.02694302,BTJIUGUIPKRLHP,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1335,3644,-1,,,,0.0,MS1_match,BLHCMGRVFXRYRN-UHFFFAOYSA-N,"InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)",O=C(O)c1ccc(O)nc1,C6H5NO3,pos_1_1proton1isopropanol,139.02694302,BLHCMGRVFXRYRN,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1336,3644,-1,,,,0.0,MS1_match,NJMGRJLQRLFQQX-HYXAFXHYSA-N,"InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-",CC(C)/C(=C/C(=O)O)C(=O)O,C7H10O4,pos_1_1proton1acetonitrile,158.0579088,NJMGRJLQRLFQQX,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1337,3644,-1,,,,0.0,MS1_match,QNMANLUEFQNQCX-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,10-11H,5H2,1H3",COc1cc(C(=O)CO)ccc1O,C9H10O4,pos_1_1proton1ammonium,182.0579088,QNMANLUEFQNQCX,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
1338,3644,-1,,,,0.0,MS1_match,MSLZLPCCEAMFSH-DUXPYHPUSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-4,6,10-11H,5H2,(H,12,13)/b4-2+",O=C(O)/C=C/C1C=CC(O)=C(O)C1,C9H10O4,pos_1_1proton1ammonium,182.0579088,MSLZLPCCEAMFSH,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1339,3644,-1,,,,0.0,MS1_match,DZAUWHJDUNRCTF-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",O=C(O)CCc1ccc(O)c(O)c1,C9H10O4,pos_1_1proton1ammonium,182.0579088,DZAUWHJDUNRCTF,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1340,3644,-1,,,,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_1_1proton1ammonium,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
1341,3644,-1,,,,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_1_1proton1ammonium,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1342,3644,-1,,,,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_1_1proton1ammonium,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1343,3644,-1,,,,0.0,MS1_match,JVGVDSSUAVXRDY-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)",O=C(O)C(O)Cc1ccc(O)cc1,C9H10O4,pos_1_1proton1ammonium,182.0579088,JVGVDSSUAVXRDY,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1344,3644,-1,,,,0.0,MS1_match,RADKZDMFGJYCBB-UHFFFAOYSA-N,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",Cc1ncc(CO)c(C=O)c1O,C8H9NO3,pos_1_1proton1methanol,167.058243148,RADKZDMFGJYCBB,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1345,3642,161,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,0.0,MS1_match,BURKMBCVRAOKIE-UHFFFAOYSA-N,"InChI=1S/C11H8N2O2S/c14-9-11(15,10-12-5-6-16-10)7-3-1-2-4-8(7)13-9/h1-6,15H,(H,13,14)",O=C1Nc2ccccc2C1(O)c1nccs1,C11H8N2O2S,pos_1_minus1proton1iron,232.030648496,BURKMBCVRAOKIE,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1346,3641,-1,,,,0.0,MS1_match,OIYTYGOUZOARSH-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)",C=C(CC(=O)OC)C(=O)O,C6H8O4,pos_2MHNH3,144.042258736,OIYTYGOUZOARSH,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1347,3641,-1,,,,0.0,MS1_match,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,pos_2MHNH3,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1348,3641,-1,,,,0.0,MS1_match,CWNNYYIZGGDCHS-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)",C=C(CCC(=O)O)C(=O)O,C6H8O4,pos_2MHNH3,144.042258736,CWNNYYIZGGDCHS,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1349,3641,-1,,,,0.0,MS1_match,JFCQEDHGNNZCLN-UHFFFAOYSA-N,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",O=C(O)CCCC(=O)O,C5H8O4,pos_2MHCH3CN,132.042258736,JFCQEDHGNNZCLN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1350,3641,-1,,,,0.0,MS1_match,UKFXDFUAPNAMPJ-UHFFFAOYSA-N,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",CCC(C(=O)O)C(=O)O,C5H8O4,pos_2MHCH3CN,132.042258736,UKFXDFUAPNAMPJ,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1351,3639,19,Fatty acids,Sphingolipids,Sphingoid bases,0.80750555,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,1,7.730022192001343
1352,3638,-1,,,,0.6955512,ISDB,,,,,,,GLSCDHQUIDQFRP,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.7822048664093018
1353,3637,114,Polyketides,Phloroglucinols,Acyl phloroglucinols,0.25049067,ISDB,,,,,,,RDWLMZQSBCSMCW,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.001962661743164
1354,3636,-1,,,,0.0,MS1_match,DPRQNIBQQBRACK-UHFFFAOYSA-N,"InChI=1S/C8H16N2O2S/c1-10-13(11,12)8-6-4-2-3-5-7-9/h10H,2-6,8H2,1H3",CNS(=O)(=O)CCCCCCC#N,C8H16N2O2S,pos_2MK,204.093248752,DPRQNIBQQBRACK,Amino acids and Peptides,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
1355,3636,-1,,,,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1proton,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
1356,3634,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,FERSMFQBWVBKQK-CXTTVELOSA-N,"InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1",CC(C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,C16H27NO11,pos_2MMg,409.1584106839998,FERSMFQBWVBKQK,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
1357,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1358,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
1359,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,3,7.5
1360,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1361,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
1362,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,3,7.5
1363,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1364,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
1365,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1366,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
1367,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1368,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1369,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1370,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1371,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1372,3631,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1373,3629,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,FKBRNPNAUOXZMQ-QLCVYAKKSA-N,"InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H13NO6,pos_1_1proton1methanol,279.074287136,FKBRNPNAUOXZMQ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1374,3628,-1,,,,0.0,MS1_match,GZIFEOYASATJEH-VHFRWLAGSA-N,"InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1",Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,C27H46O2,pos_1_minus1proton1iron,402.349780712,GZIFEOYASATJEH,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1375,3628,-1,,,,0.0,MS1_match,GZIFEOYASATJEH-VHFRWLAGSA-N,"InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1",Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,C27H46O2,pos_1_minus1proton1iron,402.349780712,GZIFEOYASATJEH,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1376,3628,-1,,,,0.0,MS1_match,GTWCNYRFOZKWTL-UHFFFAOYSA-N,"InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3",CC(=CCc1cc(O)cc(C)c1O)CCCC(C)CCCC(C)CCCC(C)C,C27H46O2,pos_1_minus1proton1iron,402.349780712,GTWCNYRFOZKWTL,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1377,3623,359,Amino acids and Peptides,Amino acid glycosides,Purine nucleos(t)ides,0.0,MS1_match,NMXWTQFCMCVSFH-HOQQJHGQSA-N,"InChI=1S/C10H17NO6S/c1-2-3-6(11-16)18-10-9(15)8(14)7(13)5(4-12)17-10/h2,5,7-10,12-16H,1,3-4H2/t5-,7-,8+,9-,10+/m1/s1",C=CCC(=NO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO6S,pos_1_1proton1isopropanol,279.077658264,NMXWTQFCMCVSFH,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,2,7.0
1378,3622,-1,,,,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1379,3622,-1,,,,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1380,3622,-1,,,,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1381,3622,-1,,,,0.0,MS1_match,OIRDTQYFTABQOQ-SXVXDFOESA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10+/m0/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1382,3622,-1,,,,0.0,MS1_match,RDZNZFGKEVDNPK-UHFFFAOYSA-N,"InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)",CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O,C8H10N4O4,pos_1_1proton1acetonitrile,226.0702048,RDZNZFGKEVDNPK,Alkaloids,Anthranilic acid alkaloids,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1383,3621,180,Carbohydrates,Polyols,Amino cyclitols,0.0,MS1_match,NLVFBUXFDBBNBW-PBSUHMDJSA-N,"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1",NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O,C18H37N5O9,pos_1_1potassium,467.259127764,NLVFBUXFDBBNBW,Carbohydrates,Polyols,Amino cyclitols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
1384,3616,-1,,,,0.0,MS1_match,DCXYFEDJOCDNAF-REOHCLBHSA-N,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",NC(=O)C[C@H](N)C(=O)O,C4H8N2O3,pos_1_1proton,132.053492116,DCXYFEDJOCDNAF,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0
1385,3615,527,Fatty acids,Ornithine alkaloids,Amino fatty acids,0.28324842,ISDB,AKVBCGQVQXPRLD-UHFFFAOYSA-N,"InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)",CCCCCCC(N)C(=O)O,C8H17NO2,,159.125928784,AKVBCGQVQXPRLD,Fatty acids,Fatty Acids and Conjugates,Amino fatty acids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,6.632993698120117
1386,3611,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.80555946,ISDB,PORPGKSIWVNTJC-XTEVQFBVSA-N,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-15H,2-7,16-17H2,1H3,(H,19,20)/b9-8?,11-10?,13-12?,15-14+",CCCCCCCC=CC=CC=C/C=C/CCC(=O)O,C18H28O2,,276.208930136,PORPGKSIWVNTJC,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Ixora chinensis,319890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora chinensis'],4,2,8.222237825393677
1387,3608,16,Alkaloids,Ornithine alkaloids,Polyamines,0.0,MS1_match,DXNCZXXFRKPEPY-UHFFFAOYSA-N,"InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)",O=C(O)CCCCCCCCCCCC(=O)O,C13H24O4,pos_1_minus1proton1magnesium,244.167459248,DXNCZXXFRKPEPY,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1388,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus,359071.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Unknown'],6,0,6.0
1389,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1390,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
1391,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1392,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus,359071.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Unknown'],6,0,6.0
1393,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1394,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
1395,3606,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_2MH,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1396,3606,-1,,,,0.0,MS1_match,SEEGHKWOBVVBTQ-NFMPGMCNSA-N,"InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.1467238039999,SEEGHKWOBVVBTQ,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1397,3606,-1,,,,0.0,MS1_match,SEEGHKWOBVVBTQ-NFMPGMCNSA-N,"InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.1467238039999,SEEGHKWOBVVBTQ,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1398,3606,-1,,,,0.0,MS1_match,UXLXLQYIDWLPKX-VCBPHAENSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,6,11-13,23H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12-,13-,16+,17-,18+,19+/m1/s1",C=C1C[C@@]23C[C@@]1(O)CC[C@H]2[C@]12C=CC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.146723804,UXLXLQYIDWLPKX,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1399,3606,-1,,,,0.0,MS1_match,VLTQADXREMVNJX-YJZHVKNOSA-N,"InChI=1S/C19H22O5/c1-9-6-18-8-19(9,23)4-3-12(18)11-5-10-7-17(2,16(22)24-10)13(11)14(18)15(20)21/h5,10,12-14,23H,1,3-4,6-8H2,2H3,(H,20,21)/t10-,12-,13+,14-,17-,18+,19+/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2C1=C[C@@H]2C[C@@](C)(C(=O)O2)[C@@H]1[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.146723804,VLTQADXREMVNJX,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1400,3606,-1,,,,0.0,MS1_match,VLTQADXREMVNJX-YJZHVKNOSA-N,"InChI=1S/C19H22O5/c1-9-6-18-8-19(9,23)4-3-12(18)11-5-10-7-17(2,16(22)24-10)13(11)14(18)15(20)21/h5,10,12-14,23H,1,3-4,6-8H2,2H3,(H,20,21)/t10-,12-,13+,14-,17-,18+,19+/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2C1=C[C@@H]2C[C@@](C)(C(=O)O2)[C@@H]1[C@@H]3C(=O)O,C19H22O5,pos_2MH,330.146723804,VLTQADXREMVNJX,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
1401,3604,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WLJVXDMOQOGPHL-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",O=C(O)Cc1ccccc1,C8H8O2,pos_1_1proton,136.052429496,WLJVXDMOQOGPHL,Shikimates and Phenylpropanoids,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1402,3604,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
1403,3604,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
1404,3604,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1405,3604,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1406,3604,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QPJVMBTYPHYUOC-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",COC(=O)c1ccccc1,C8H8O2,pos_1_1proton,136.052429496,QPJVMBTYPHYUOC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1407,3604,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QPJVMBTYPHYUOC-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",COC(=O)c1ccccc1,C8H8O2,pos_1_1proton,136.052429496,QPJVMBTYPHYUOC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1408,3604,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QPJVMBTYPHYUOC-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",COC(=O)c1ccccc1,C8H8O2,pos_1_1proton,136.052429496,QPJVMBTYPHYUOC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
1409,3604,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ZWLPBLYKEWSWPD-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",Cc1ccccc1C(=O)O,C8H8O2,pos_1_1proton,136.052429496,ZWLPBLYKEWSWPD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1410,3604,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,IPBVNPXQWQGGJP-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",CC(=O)Oc1ccccc1,C8H8O2,pos_1_1proton,136.052429496,IPBVNPXQWQGGJP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1411,3602,-1,,,,0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton2sodium,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
1412,3602,-1,,,,0.0,MS1_match,GVJMTMMPLOGKCG-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c1-14-9-4-2-3-8(10(12)13)7(9)5-6-11/h2-4H,5H2,1H3,(H,12,13)",COc1cccc(C(=O)O)c1CC#N,C10H9NO3,pos_1_1proton1ethylamine,191.058243148,GVJMTMMPLOGKCG,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1413,3602,-1,,,,0.0,MS1_match,ILGMGHZPXRDCCS-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)",O=C(O)CC1C(=O)Nc2ccccc21,C10H9NO3,pos_1_1proton1ethylamine,191.058243148,ILGMGHZPXRDCCS,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1414,3602,-1,,,,0.0,MS1_match,FSPZIMOQFCLSDP-UHFFFAOYSA-N,"InChI=1S/C12H13NO3/c1-15-12(14)7-9-8-13(16-2)11-6-4-3-5-10(9)11/h3-6,8H,7H2,1-2H3",COC(=O)Cc1cn(OC)c2ccccc12,C12H13NO3,pos_1_1proton1ammonium,219.089543276,FSPZIMOQFCLSDP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1415,3602,-1,,,,0.0,MS1_match,NWALYIKBPXGTJR-UHFFFAOYSA-N,"InChI=1S/C12H13NO3/c1-15-10-5-3-4-9-12(10)8(7-13-9)6-11(14)16-2/h3-5,7,13H,6H2,1-2H3",COC(=O)Cc1c[nH]c2cccc(OC)c12,C12H13NO3,pos_1_1proton1ammonium,219.089543276,NWALYIKBPXGTJR,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1416,3602,-1,,,,0.0,MS1_match,UDUWINCMIJQMRI-UHFFFAOYSA-N,"InChI=1S/C11H12N2O2/c1-15-13-7-9(6-12-8-14)10-4-2-3-5-11(10)13/h2-5,7-8H,6H2,1H3,(H,12,14)",COn1cc(CNC=O)c2ccccc21,C11H12N2O2,pos_1_1proton1methanol,204.089877624,UDUWINCMIJQMRI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1417,3602,-1,,,,0.0,MS1_match,JUUBCHWRXWPFFH-UHFFFAOYSA-N,"InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2",OCCc1ccc(O)c(O)c1,C8H10O3,pos_1_1proton2acetonitrile,154.06299418,JUUBCHWRXWPFFH,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1418,3602,-1,,,,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1methanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1419,3602,-1,,,,0.0,MS1_match,NYXZLEZAQMDQPX-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c1-14-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)",COn1cc(C(=O)O)c2ccccc21,C10H9NO3,pos_1_1proton1ethylamine,191.058243148,NYXZLEZAQMDQPX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1420,3602,-1,,,,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1methanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1421,3602,-1,,,,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1methanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1422,3602,-1,,,,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1methanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
1423,3602,-1,,,,0.0,MS1_match,CWWWWJZMLMUDIM-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c1-14-8-4-2-3-7-9(8)6(5-11-7)10(12)13/h2-5,11H,1H3,(H,12,13)",COc1cccc2[nH]cc(C(=O)O)c12,C10H9NO3,pos_1_1proton1ethylamine,191.058243148,CWWWWJZMLMUDIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1424,3602,-1,,,,0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton2sodium,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
1425,3602,-1,,,,0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton2sodium,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1426,3602,-1,,,,0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton2sodium,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
1427,3602,-1,,,,0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton2sodium,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
1428,3602,-1,,,,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1methanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1429,3602,-1,,,,0.0,MS1_match,NYXZLEZAQMDQPX-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c1-14-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)",COn1cc(C(=O)O)c2ccccc21,C10H9NO3,pos_1_1proton1ethylamine,191.058243148,NYXZLEZAQMDQPX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
1430,3601,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.2948319,ISDB,JTQRZRRDNZAHMH-SOFGYWHQSA-N,"InChI=1S/C14H18O4/c1-3-4-9-18-14(16)8-6-11-5-7-12(15)13(10-11)17-2/h5-8,10,15H,3-4,9H2,1-2H3/b8-6+",CCCCOC(=O)/C=C/c1ccc(O)c(OC)c1,C14H18O4,,250.120509056,JTQRZRRDNZAHMH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Phellodendron chinense,710068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Phellodendron'],['Phellodendron chinense'],4,3,6.679327607154846
1431,3598,327,Fatty acids,Sphingolipids,Sphingoid bases,0.37211367,ISDB,LNSIIDDYOVTXHK-KHHDSSOXSA-N,"InChI=1S/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18+/m0/s1",CCC[C@@H](O)CCCC[C@H]1CCC[C@H]2N[C@@H](C)[C@H](O)C[C@@H]12,C18H35NO2,,297.26677936,LNSIIDDYOVTXHK,Fatty acids,Sphingolipids,Sphingoid bases,Didemnum,872818.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Didemnidae'],['Unknown'],['Didemnum'],['Unknown'],2,3,4.988454699516296
1432,3596,-1,,,,0.0,MS1_match,VUMZOPMHFVDIMF-NLLHOBBWSA-N,"InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1",C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1ccccc12,C29H28N4,pos_2MCa,432.231396896,VUMZOPMHFVDIMF,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1433,3595,454,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,0.0,MS1_match,GYOZYWVXFNDGLU-XLPZGREQSA-N,"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,C10H15N2O8P,pos_2_1magnesium,322.05660207,GYOZYWVXFNDGLU,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1434,3594,-1,,,,0.22258285,ISDB,GJNDXQBALKCYSZ-RYUDHWBXSA-N,"InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1",CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,C14H20N2O3,,264.1473925,GJNDXQBALKCYSZ,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.890331387519836
1435,3592,359,Amino acids and Peptides,Amino acid glycosides,Purine nucleos(t)ides,0.0,MS1_match,NYHBQMYGNKIUIF-UUOKFMHZSA-N,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,C10H13N5O5,pos_2MMg,283.091668516,NYHBQMYGNKIUIF,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1436,3591,13,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_1_1proton,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
1437,3590,-1,,,,0.0,MS1_match,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,pos_1_1proton1methanol,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1438,3588,-1,,,,0.0,MS1_match,DIOQZVSQGTUSAI-UHFFFAOYSA-N,"InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",CCCCCCCCCC,C10H22,pos_2MHCH3CN,142.172150704,DIOQZVSQGTUSAI,Fatty acids,Fatty acyls,Hydrocarbons,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1439,3586,-1,,,,0.0,MS1_match,JFFANXXIOVCBBG-PYIPWEHNSA-N,"InChI=1S/C19H33NO4/c1-4-5-6-7-8-9-11-14(2)17(21)15(3)18(22)20-13-10-12-16(20)19(23)24/h11,15-17,21H,4-10,12-13H2,1-3H3,(H,23,24)/b14-11+/t15-,16+,17-/m1/s1",CCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,C19H33NO4,pos_1_1proton,339.24095853599994,JFFANXXIOVCBBG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1440,3584,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_2MFe,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
1441,3584,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_2MFe,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
1442,3584,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
1443,3584,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
1444,3584,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_2MFe,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
1445,3584,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_2MFe,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
1446,3584,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0
1447,3584,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
1448,3584,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
1449,3584,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0
1450,3584,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
1451,3584,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
1452,3582,413,Polyketides,Coumarins,Simple coumarins,0.5612921,ISDB,,,,,,,CLUJFRCEPFNVHW,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.245168447494507
1453,3581,77,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,NGFMICBWJRZIBI-UJPOAAIJSA-N,"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1",OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O7,pos_2MFe,286.105252916,NGFMICBWJRZIBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1454,3578,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.46465427,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,9.358617067337036
1455,3578,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.46465427,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,9.358617067337036
1456,3578,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.46465427,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,9.358617067337036
1457,3578,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.46465427,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.358617067337036
1458,3578,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.46465427,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,9.358617067337036
1459,3576,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1460,3576,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
1461,3576,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
1462,3576,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
1463,3576,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
1464,3576,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
1465,3576,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5
1466,3576,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
1467,3576,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
1468,3576,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
1469,3576,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
1470,3576,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5
1471,3576,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5
1472,3576,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,3,7.5
1473,3576,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,AAKKARXDZDUXHU-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-9-6-7(3-4-10(13)16-2)5-8(12)11(9)14/h3-6,12,14H,1-2H3",COC(=O)C=Cc1cc(O)c(O)c(OC)c1,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,AAKKARXDZDUXHU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
1474,3567,68,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,JSCPZXGREHLRCU-UHFFFAOYSA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18,20-22,24-26,29H,3,9,11-17H2,1-2,4-6H3",C=C(C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C,C28H44O,pos_1_1proton1methanol,396.339216028,JSCPZXGREHLRCU,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1475,3567,68,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1476,3567,68,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1477,3563,55,Amino acids and Peptides,Small peptides,Dipeptides,0.5084324,ISDB,SITLTJHOQZFJGG-XPUUQOCRSA-N,"InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1",CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C10H18N2O5,,246.121571676,SITLTJHOQZFJGG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,9.533729553222656
1478,3562,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,PHOQVHQSTUBQQK-SQOUGZDYSA-N,"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C6H10O6,pos_1_1proton1isopropanol,178.04773804,PHOQVHQSTUBQQK,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1479,3561,-1,,,,0.0,MS1_match,DYENWMUXSKPFLC-KBEVHYEMSA-N,"InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C29H50O4,pos_1_1sodium,462.37091007999993,DYENWMUXSKPFLC,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1480,3561,-1,,,,0.0,MS1_match,DYENWMUXSKPFLC-KBEVHYEMSA-N,"InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C29H50O4,pos_1_1sodium,462.37091007999993,DYENWMUXSKPFLC,Terpenoids,Steroids,Cholestane steroids,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
1481,3560,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
1482,3560,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1483,3560,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
1484,3560,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
1485,3560,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",CC(C)CC(N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1486,3560,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
1487,3560,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
1488,3560,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
1489,3558,-1,,,,0.0,MS1_match,JMVXRLMOIOTWSB-UYVJFODRSA-N,"InChI=1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3/t8-,15-,18+,19+,20-,21+/m1/s1",C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O,C21H22O10,pos_2_2sodium,434.121296904,JMVXRLMOIOTWSB,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1490,3555,-1,,,,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_2MNa,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
1491,3555,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_2MNa,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1492,3555,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_2MNa,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1493,3554,201,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.22463492,ISDB,YNSGIKJNTIEXJQ-PNANGNLXSA-N,"InChI=1S/C42H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-25-30-36(46)41(50)43-34(32-51-42-40(49)39(48)38(47)37(31-44)52-42)35(45)29-26-22-24-28-33(3)27-23-20-11-9-7-5-2/h26,28-29,34-40,42,44-49H,4-25,27,30-32H2,1-3H3,(H,43,50)/b29-26+,33-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCC,C42H79NO9,,741.575483108,YNSGIKJNTIEXJQ,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Tuber indicum,766380.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Unknown'],['Pezizales'],['Tuberaceae'],['Unknown'],['Tuber'],['Tuber indicum'],1,3,3.398539662361145
1494,3553,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FXWFZIRWWNPPOV-UHFFFAOYSA-N,"InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2",Nc1ccccc1C=O,C7H7NO,pos_1_1proton1methanol,121.052763844,FXWFZIRWWNPPOV,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
1495,3553,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FXWFZIRWWNPPOV-UHFFFAOYSA-N,"InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2",Nc1ccccc1C=O,C7H7NO,pos_1_1proton1methanol,121.052763844,FXWFZIRWWNPPOV,Amino acids and Peptides,Small peptides,Aminoacids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
1496,3553,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FXWFZIRWWNPPOV-UHFFFAOYSA-N,"InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2",Nc1ccccc1C=O,C7H7NO,pos_1_1proton1methanol,121.052763844,FXWFZIRWWNPPOV,Amino acids and Peptides,Small peptides,Aminoacids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
1497,3553,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FXWFZIRWWNPPOV-UHFFFAOYSA-N,"InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2",Nc1ccccc1C=O,C7H7NO,pos_1_1proton1methanol,121.052763844,FXWFZIRWWNPPOV,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
1498,3553,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FXWFZIRWWNPPOV-UHFFFAOYSA-N,"InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2",Nc1ccccc1C=O,C7H7NO,pos_1_1proton1methanol,121.052763844,FXWFZIRWWNPPOV,Amino acids and Peptides,Small peptides,Aminoacids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
1499,3551,-1,,,,0.0,MS1_match,XSXIVVZCUAHUJO-UHFFFAOYSA-N,"InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)",CCCCCC=CCC=CCCCCCCCCCC(=O)O,C20H36O2,pos_1_1proton1isopropanol,308.271530392,XSXIVVZCUAHUJO,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1500,3551,-1,,,,0.0,MS1_match,RZIUVAXYOUCFAV-UHFFFAOYSA-N,"InChI=1S/C23H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)21-23(25)26/h2-21H2,1H3,(H,25,26)",CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)O,C23H44O3,pos_1_1proton,368.3290452679999,RZIUVAXYOUCFAV,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1501,3550,-1,,,,0.0,MS1_match,OONXYOAWMIVMCI-UHFFFAOYSA-N,"InChI=1S/C20H38O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h11,14,19,21H,2-10,12-13,15-18H2,1H3,(H,22,23)",CCCCCCC(O)CC=CCCCCCCCCCC(=O)O,C20H38O3,pos_1_1proton1ethylamine,326.282095076,OONXYOAWMIVMCI,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Physaria fendleri,638924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Physaria'],['Physaria fendleri'],6,0,6.0
1502,3546,-1,,,,0.0,MS1_match,GMSNIKWWOQHZGF-UHFFFAOYSA-N,"InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",Cn1c(=O)nc(O)c2nc[nH]c21,C6H6N4O2,pos_1_1proton2acetonitrile,166.049075432,GMSNIKWWOQHZGF,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1503,3542,68,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,JSCPZXGREHLRCU-UHFFFAOYSA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18,20-22,24-26,29H,3,9,11-17H2,1-2,4-6H3",C=C(C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C,C28H44O,pos_1_1proton1methanol,396.339216028,JSCPZXGREHLRCU,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1504,3542,68,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1505,3542,68,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1506,3539,306,Terpenoids,Steroids,Cardenolides,0.0,MS1_match,XPFIWTDYADXSKF-IDZWIBGJSA-N,"InChI=1S/C35H52O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,14-15,17-21,23-31,36,38,40-46H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O16,pos_1_1sodium,728.325535584,XPFIWTDYADXSKF,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,3,7.5
1507,3538,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ODHCTXKNWHHXJC-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)",O=C1CCC(C(=O)O)N1,C5H7NO3,pos_1_1proton,129.042593084,ODHCTXKNWHHXJC,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1508,3538,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WFOFKRKDDKGRIK-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)",O=C(O)C1CC(O)C=N1,C5H7NO3,pos_1_1proton,129.042593084,WFOFKRKDDKGRIK,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1509,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
1510,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1511,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UHFFFAOYSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)",C=C1CC23CC1(O)CCC2C12CC(O)C(O)C(C)(C(=O)O1)C2C3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.152203108,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1512,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1513,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
1514,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
1515,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1516,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UHFFFAOYSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)",C=C1CC23CC1(O)CCC2C12CC(O)C(O)C(C)(C(=O)O1)C2C3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.152203108,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1517,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1518,3532,-1,,,,0.0,MS1_match,WZRRJZYYGOOHRC-UQJCXHNCSA-N,"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.1522031079999,WZRRJZYYGOOHRC,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
1519,3532,-1,,,,0.0,MS1_match,SLQZHTBESWFEAE-BPDLVRBNSA-N,"InChI=1S/C19H24O7/c1-8-6-17-7-18(8,25)11(21)5-9(17)19-4-3-10(20)16(2,15(24)26-19)13(19)12(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.152203108,SLQZHTBESWFEAE,Terpenoids,Diterpenoids,Gibberellins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1520,3532,-1,,,,0.0,MS1_match,SLQZHTBESWFEAE-BPDLVRBNSA-N,"InChI=1S/C19H24O7/c1-8-6-17-7-18(8,25)11(21)5-9(17)19-4-3-10(20)16(2,15(24)26-19)13(19)12(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O7,pos_1_minus1proton2sodium,364.152203108,SLQZHTBESWFEAE,Terpenoids,Diterpenoids,Gibberellins,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1521,3531,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.0,MS1_match,BBIXOODYWPFNDT-CIUDSAMLSA-N,"InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,C11H20N2O3,pos_1_1proton,228.1473925,BBIXOODYWPFNDT,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
1522,3528,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1sodium,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1523,3528,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1sodium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1524,3528,-1,,,,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MNa,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1525,3527,19,Fatty acids,Sphingolipids,Sphingoid bases,0.7473443,ISDB,YLYWMNJAJOQSGH-GCSGCOTJSA-N,"InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-8,16H,2-4,9-15H2,1H3/b6-5?,8-7+",CCCCC=C/C=C/CCCCCCCC=O,C16H28O,,236.214015516,YLYWMNJAJOQSGH,Fatty acids,Fatty acyls,Fatty aldehydes,Diatraea saccharalis,910678.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Crambidae'],['Unknown'],['Diatraea'],['Diatraea saccharalis'],5,1,8.48937726020813
1526,3526,-1,,,,0.0,MS1_match,DFYRUELUNQRZTB-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3",COc1cc(C(C)=O)ccc1O,C9H10O3,pos_1_1proton1acetonitrile,166.06299418,DFYRUELUNQRZTB,Shikimates and Phenylpropanoids,,,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
1527,3526,-1,,,,0.0,MS1_match,CBQJSKKFNMDLON-JTQLQIEISA-N,"InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1",CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,C11H13NO3,pos_1_1proton,207.089543276,CBQJSKKFNMDLON,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1528,3526,-1,,,,0.0,MS1_match,ORHBXUUXSCNDEV-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H",O=c1ccc2ccc(O)cc2o1,C9H6O3,pos_1_1proton1ethylamine,162.031694052,ORHBXUUXSCNDEV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1529,3526,-1,,,,0.0,MS1_match,HVRCLXXJIQTXHC-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)",Cn1cc(C(=O)O)c2ccccc21,C10H9NO2,pos_1_1proton1methanol,175.063328528,HVRCLXXJIQTXHC,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
1530,3526,-1,,,,0.0,MS1_match,HVRCLXXJIQTXHC-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)",Cn1cc(C(=O)O)c2ccccc21,C10H9NO2,pos_1_1proton1methanol,175.063328528,HVRCLXXJIQTXHC,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1531,3526,-1,,,,0.0,MS1_match,NFGIENSPALNOON-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3",COn1cc(C=O)c2ccccc21,C10H9NO2,pos_1_1proton1methanol,175.063328528,NFGIENSPALNOON,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea var. capitata,833629.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1532,3526,-1,,,,0.0,MS1_match,NFGIENSPALNOON-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3",COn1cc(C=O)c2ccccc21,C10H9NO2,pos_1_1proton1methanol,175.063328528,NFGIENSPALNOON,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1533,3526,-1,,,,0.0,MS1_match,NFGIENSPALNOON-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3",COn1cc(C=O)c2ccccc21,C10H9NO2,pos_1_1proton1methanol,175.063328528,NFGIENSPALNOON,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1534,3526,-1,,,,0.0,MS1_match,NFGIENSPALNOON-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3",COn1cc(C=O)c2ccccc21,C10H9NO2,pos_1_1proton1methanol,175.063328528,NFGIENSPALNOON,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1535,3526,-1,,,,0.0,MS1_match,NFGIENSPALNOON-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3",COn1cc(C=O)c2ccccc21,C10H9NO2,pos_1_1proton1methanol,175.063328528,NFGIENSPALNOON,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1536,3526,-1,,,,0.0,MS1_match,OBFAPCIUSYHFIE-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2",O=CCc1c[nH]c2ccc(O)cc12,C10H9NO2,pos_1_1proton1methanol,175.063328528,OBFAPCIUSYHFIE,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1537,3526,-1,,,,0.0,MS1_match,QXAUTQFAWKKNLM-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3",COC(=O)c1c[nH]c2ccccc12,C10H9NO2,pos_1_1proton1methanol,175.063328528,QXAUTQFAWKKNLM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1538,3526,-1,,,,0.0,MS1_match,SEOVTRFCIGRIMH-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",O=C(O)Cc1c[nH]c2ccccc12,C10H9NO2,pos_1_1proton1methanol,175.063328528,SEOVTRFCIGRIMH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1539,3526,-1,,,,0.0,MS1_match,SEOVTRFCIGRIMH-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",O=C(O)Cc1c[nH]c2ccccc12,C10H9NO2,pos_1_1proton1methanol,175.063328528,SEOVTRFCIGRIMH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1540,3526,-1,,,,0.0,MS1_match,SEOVTRFCIGRIMH-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",O=C(O)Cc1c[nH]c2ccccc12,C10H9NO2,pos_1_1proton1methanol,175.063328528,SEOVTRFCIGRIMH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1541,3526,-1,,,,0.0,MS1_match,SEOVTRFCIGRIMH-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",O=C(O)Cc1c[nH]c2ccccc12,C10H9NO2,pos_1_1proton1methanol,175.063328528,SEOVTRFCIGRIMH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1542,3526,-1,,,,0.0,MS1_match,ZCKDCRKBURQZPT-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2",OCC=Cc1ccc(O)c(O)c1,C9H10O3,pos_1_1proton1acetonitrile,166.06299418,ZCKDCRKBURQZPT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1543,3526,-1,,,,0.0,MS1_match,ITATYELQCJRCCK-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3",COC(=O)C(O)c1ccccc1,C9H10O3,pos_1_1proton1acetonitrile,166.06299418,ITATYELQCJRCCK,Shikimates and Phenylpropanoids,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
1544,3526,-1,,,,0.0,MS1_match,JXDYKVIHCLTXOP-UHFFFAOYSA-N,"InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)",O=C1Nc2ccccc2C1=O,C8H5NO2,pos_1_1proton1isopropanol,147.0320284,JXDYKVIHCLTXOP,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1545,3526,-1,,,,0.0,MS1_match,JXDYKVIHCLTXOP-UHFFFAOYSA-N,"InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)",O=C1Nc2ccccc2C1=O,C8H5NO2,pos_1_1proton1isopropanol,147.0320284,JXDYKVIHCLTXOP,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1546,3525,-1,,,,0.0,MS1_match,OCSIXVSXYFNTQS-UHFFFAOYSA-N,"InChI=1S/C15H23NO/c1-2-3-4-5-9-12-15(17)16-13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3,(H,16,17)",CCCCCCCC(=O)NCc1ccccc1,C15H23NO,pos_1_minus1proton1iron,233.177964356,OCSIXVSXYFNTQS,,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
1547,3524,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.47890145,ISDB,XZYIQKMSOAQJCG-UHFFFAOYSA-N,"InChI=1S/C10H20O3S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H,11,12)",C[S+]([O-])CCCCCCCCC(=O)O,C10H20O3S,,220.1133155,XZYIQKMSOAQJCG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,8.915605783462524
1548,3523,715,Fatty acids,Fatty amides,N-acyl amines,0.96150595,ISDB,,,,,,,OAQVNHWNJRZYDE,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.8460237979888916
1549,3522,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IHQDGXUYTSZGOG-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3",CSCCCCN=C=S,C6H11NS2,pos_2MH,161.033291352,IHQDGXUYTSZGOG,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1550,3522,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IHQDGXUYTSZGOG-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3",CSCCCCN=C=S,C6H11NS2,pos_2MH,161.033291352,IHQDGXUYTSZGOG,,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1551,3522,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IHQDGXUYTSZGOG-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3",CSCCCCN=C=S,C6H11NS2,pos_2MH,161.033291352,IHQDGXUYTSZGOG,,,,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
1552,3522,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,FUCWJZPPDWREHP-UHFFFAOYSA-N,"InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3",CSCCCCSC#N,C6H11NS2,pos_2MH,161.033291352,FUCWJZPPDWREHP,,,,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
1553,3522,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1sodium,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1554,3522,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1sodium,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1555,3522,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1sodium,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
1556,3522,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1sodium,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
1557,3522,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1sodium,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
1558,3518,-1,,,,0.23269896,ISDB,CLTCZDNSFUWVFV-UHFFFAOYSA-N,"InChI=1S/C24H40O2/c1-7-24(26)17-16-20(3)15-11-14-19(2)12-9-8-10-13-21(4)18-22(5)23(6)25/h10,12-13,15,21-22H,7-9,11,14,16-18H2,1-6H3",CCC(=O)CCC(C)=CCCC(C)=CCCC=CC(C)CC(C)C(C)=O,C24H40O2,,360.30283052,CLTCZDNSFUWVFV,Terpenoids,,,Streptomyces albidoflavus,772836.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Streptomyces albidoflavus'],0,0,0.9307958483695984
1559,3518,-1,,,,0.23269896,ISDB,CLTCZDNSFUWVFV-WSJIJHNASA-N,"InChI=1S/C24H40O2/c1-7-24(26)17-16-20(3)15-11-14-19(2)12-9-8-10-13-21(4)18-22(5)23(6)25/h10,12-13,15,21-22H,7-9,11,14,16-18H2,1-6H3/b13-10+,19-12+,20-15+",CCC(=O)CC/C(C)=C/CC/C(C)=C/CC/C=C/C(C)CC(C)C(C)=O,C24H40O2,,360.30283052,CLTCZDNSFUWVFV,Terpenoids,,,Streptomyces,772892.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Unknown'],0,0,0.9307958483695984
1560,3514,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_3_3sodium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1561,3514,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_3_3sodium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1562,3514,-1,,,,0.0,MS1_match,VSZGPKBBMSAYNT-RRFJBIMHSA-N,"InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1",CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,C16H28N2O4,pos_1_minus1proton1magnesium,312.204907376,VSZGPKBBMSAYNT,,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1563,3511,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.68807834,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea alba,1066131.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea alba'],4,3,8.252313375473022
1564,3511,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.68807834,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea deusta,720460.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea deusta'],4,3,8.252313375473022
1565,3511,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.68807834,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Psephellus dealbatus,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],4,3,8.252313375473022
1566,3511,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.68807834,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea montana,539760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea montana'],4,3,8.252313375473022
1567,3511,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.68807834,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea dealbata,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],4,3,8.252313375473022
1568,3511,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.68807834,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea cineraria,887129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea cineraria'],4,3,8.252313375473022
1569,3510,-1,,,,0.0,MS1_match,NUZMLNQKLRRREC-SSZWKKLZSA-N,"InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1",COc1cc(C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O9,pos_1_1proton1ethylamine,358.1263822839999,NUZMLNQKLRRREC,Polyketides,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1570,3509,-1,,,,0.0,MS1_match,QKMBYNRMPRKVTO-MNOVXSKESA-N,"InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/t10-,11+/m1/s1",O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O,C12H16NO9P,pos_1_1proton1acetonitrile,349.056267722,QKMBYNRMPRKVTO,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1571,3509,-1,,,,0.0,MS1_match,QKMBYNRMPRKVTO-MNOVXSKESA-N,"InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/t10-,11+/m1/s1",O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O,C12H16NO9P,pos_1_1proton1acetonitrile,349.056267722,QKMBYNRMPRKVTO,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1572,3509,-1,,,,0.0,MS1_match,PMFMJXPRNJUYMB-RCWTZXSCSA-N,"InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/t8-,9+,10+,11+/m1/s1",O=C(O)c1ccccc1N[C@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O,C12H16NO9P,pos_1_1proton1acetonitrile,349.056267722,PMFMJXPRNJUYMB,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1573,3509,-1,,,,0.0,MS1_match,RSQKQBWNKRMGCZ-UHFFFAOYSA-N,"InChI=1S/C17H13NO6/c1-24-15(21)8-11-10-4-2-3-5-12(10)18(17(11)23)13-6-9(19)7-14(20)16(13)22/h2-8,19-20,22H,1H3",COC(=O)C=C1C(=O)N(c2cc(O)cc(O)c2O)c2ccccc21,C17H13NO6,pos_1_1sodium1acetonitrile,327.074287136,RSQKQBWNKRMGCZ,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis costata,3932101.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis costata'],6,0,6.0
1574,3507,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,pos_1_1proton1ammonium,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1575,3507,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,HXYVTAGFYLMHSO-UHFFFAOYSA-N,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)",CCCCCCCCCCCCCCCC(=O)NCCO,C18H37NO2,pos_1_1proton1acetonitrile,299.282429424,HXYVTAGFYLMHSO,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
1576,3507,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,GJBXIPOYHVMPQJ-UHFFFAOYSA-N,"InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2",OCCCCCCCCCCCCCCCCO,C16H34O2,pos_1_1proton2acetonitrile,258.255880328,GJBXIPOYHVMPQJ,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1577,3507,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,FNAZRRHPUDJQCJ-UHFFFAOYSA-N,"InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3",CCCCCCCCCCCCCCCCCCCCC,C21H44,pos_1_minus1proton2sodium,296.344301408,FNAZRRHPUDJQCJ,Fatty acids,Fatty acyls,Hydrocarbons,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,1,6.5
1578,3507,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,FNAZRRHPUDJQCJ-UHFFFAOYSA-N,"InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3",CCCCCCCCCCCCCCCCCCCCC,C21H44,pos_1_minus1proton2sodium,296.344301408,FNAZRRHPUDJQCJ,Fatty acids,Fatty acyls,Hydrocarbons,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,1,6.5
1579,3507,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,FNAZRRHPUDJQCJ-UHFFFAOYSA-N,"InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3",CCCCCCCCCCCCCCCCCCCCC,C21H44,pos_1_minus1proton2sodium,296.344301408,FNAZRRHPUDJQCJ,Fatty acids,Fatty acyls,Hydrocarbons,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1580,3506,-1,,,,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1581,3506,-1,,,,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,0,6.0
1582,3506,-1,,,,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1583,3506,-1,,,,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
1584,3506,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1585,3506,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1586,3500,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1proton1ammonium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1587,3500,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1proton1ammonium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1588,3498,-1,,,,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1proton,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1589,3497,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,POULHZVOKOAJMA-UHFFFAOYSA-N,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",CCCCCCCCCCCC(=O)O,C12H24O2,pos_1_1proton1ammonium,200.177630008,POULHZVOKOAJMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,2,7.0
1590,3497,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,GHVNFZFCNZKVNT-UHFFFAOYSA-N,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",CCCCCCCCCC(=O)O,C10H20O2,pos_1_1proton1ethylamine,172.14632988,GHVNFZFCNZKVNT,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0
1591,3497,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,GHVNFZFCNZKVNT-UHFFFAOYSA-N,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",CCCCCCCCCC(=O)O,C10H20O2,pos_1_1proton1ethylamine,172.14632988,GHVNFZFCNZKVNT,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1592,3497,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,GHVNFZFCNZKVNT-UHFFFAOYSA-N,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",CCCCCCCCCC(=O)O,C10H20O2,pos_1_1proton1ethylamine,172.14632988,GHVNFZFCNZKVNT,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0
1593,3497,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,GHVNFZFCNZKVNT-UHFFFAOYSA-N,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",CCCCCCCCCC(=O)O,C10H20O2,pos_1_1proton1ethylamine,172.14632988,GHVNFZFCNZKVNT,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,2,7.0
1594,3497,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,POULHZVOKOAJMA-UHFFFAOYSA-N,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",CCCCCCCCCCCC(=O)O,C12H24O2,pos_1_1proton1ammonium,200.177630008,POULHZVOKOAJMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,2,7.0
1595,3497,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,POULHZVOKOAJMA-UHFFFAOYSA-N,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",CCCCCCCCCCCC(=O)O,C12H24O2,pos_1_1proton1ammonium,200.177630008,POULHZVOKOAJMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0
1596,3497,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,POULHZVOKOAJMA-UHFFFAOYSA-N,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",CCCCCCCCCCCC(=O)O,C12H24O2,pos_1_1proton1ammonium,200.177630008,POULHZVOKOAJMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1597,3497,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,POULHZVOKOAJMA-UHFFFAOYSA-N,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",CCCCCCCCCCCC(=O)O,C12H24O2,pos_1_1proton1ammonium,200.177630008,POULHZVOKOAJMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0
1598,3497,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,POULHZVOKOAJMA-UHFFFAOYSA-N,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",CCCCCCCCCCCC(=O)O,C12H24O2,pos_1_1proton1ammonium,200.177630008,POULHZVOKOAJMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,2,7.0
1599,3497,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,POULHZVOKOAJMA-UHFFFAOYSA-N,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",CCCCCCCCCCCC(=O)O,C12H24O2,pos_1_1proton1ammonium,200.177630008,POULHZVOKOAJMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,2,7.0
1600,3496,118,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,KCSCTOANDBOIGV-PMLUYZPCSA-N,"InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30-/m0/s1",CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C,C30H52O2,pos_1_1proton1ethylamine,444.396730904,KCSCTOANDBOIGV,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1601,3495,-1,,,,0.0,MS1_match,DBVVQDGIJAUEAZ-LIOLZPPRSA-N,"InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8-,9-,11-,12-,15+/m0/s1",C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,C15H23N5O5,pos_2MMg,353.169918836,DBVVQDGIJAUEAZ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1602,3494,-1,,,,0.0,MS1_match,UBQMBIFYXNOHMG-ITKZLYELSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C16H18O9,pos_1_1proton1ammonium,354.095082156,UBQMBIFYXNOHMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1603,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
1604,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1605,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1606,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1607,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
1608,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1609,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1610,3494,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1611,3494,-1,,,,0.0,MS1_match,VZZSVZUINKFSIE-UHFFFAOYSA-N,"InChI=1S/C15H17NO8/c17-5-10-11(19)12(20)13(21)15(23-10)24-14(22)8-4-16-9-3-6(18)1-2-7(8)9/h1-4,10-13,15-21H,5H2",O=C(OC1OC(CO)C(O)C(O)C1O)c1c[nH]c2cc(O)ccc12,C15H17NO8,pos_1_1proton1methanol,339.095416504,VZZSVZUINKFSIE,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1612,3494,-1,,,,0.0,MS1_match,KVKJZZMEYYZNDI-ZHZXCYKASA-N,"InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15-/m1/s1",O=C(O)c1c[nH]c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C15H17NO8,pos_1_1proton1methanol,339.095416504,KVKJZZMEYYZNDI,,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0
1613,3494,-1,,,,0.0,MS1_match,KVKJZZMEYYZNDI-CKMVWSRUSA-N,"InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15?/m1/s1",O=C(O)c1c[nH]c2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C15H17NO8,pos_1_1proton1methanol,339.095416504,KVKJZZMEYYZNDI,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1614,3494,-1,,,,0.0,MS1_match,WGSQZAKTMBFXLJ-BLJJELEKSA-N,"InChI=1S/C14H18O9/c1-23-9-4-6(2-3-7(9)16)10(18)12(20)14(22)13(21)11(19)8(17)5-15/h2-4,8,11,13-17,19,21-22H,5H2,1H3/t8-,11-,13+,14+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O,C14H18O9,pos_1_1proton1acetonitrile,330.095082156,WGSQZAKTMBFXLJ,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
1615,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1acetonitrile,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
1616,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1617,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
1618,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
1619,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1acetonitrile,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
1620,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1621,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
1622,3494,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
1623,3494,-1,,,,0.0,MS1_match,YAPSBOBZXRDEJO-ZYOFXKKJSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21)/b5-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)O,C16H18O9,pos_1_1proton1ammonium,354.095082156,YAPSBOBZXRDEJO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1624,3494,-1,,,,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1625,3494,-1,,,,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1626,3492,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.26905167,ISDB,RLGBUTVIBWFTRW-IIEYBPOLSA-N,"InChI=1S/C27H36O3/c1-24(2)20-11-13-27-12-10-18(26(4,30)16-27)14-21(27)25(20,3)15-19(23(24)29)22(28)17-8-6-5-7-9-17/h5-10,12,18-22,28,30H,11,13-16H2,1-4H3/t18-,19+,20+,21-,22+,25+,26-,27+/m0/s1",CC1(C)C(=O)[C@@H]([C@H](O)c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3,C27H36O3,,408.266445012,RLGBUTVIBWFTRW,Terpenoids,Diterpenoids,Atisane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,2,6.076206684112549
1627,3489,-1,,,,0.0,MS1_match,VVOAZFWZEDHOOU-UHFFFAOYSA-N,"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,C18H18O2,pos_2MMg,266.130679816,VVOAZFWZEDHOOU,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1628,3489,-1,,,,0.0,MS1_match,JCBRWHGFOXGWGX-ULFQOSQLSA-N,"InChI=1S/C10H15NO6/c11-3-1-2-4-16-10-9(15)8(14)7(13)6(5-12)17-10/h1-2,6-10,12-15H,4-5H2/b2-1-/t6-,7-,8+,9-,10-/m1/s1",N#C/C=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H15NO6,pos_1_1proton1methanol,245.0899372,JCBRWHGFOXGWGX,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0
1629,3488,16,Alkaloids,Ornithine alkaloids,Polyamines,0.77423906,ISDB,QYBCBMVQSCJMSA-UHFFFAOYSA-N,"InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)",O=C(C=Cc1ccc(O)cc1)NCCCCNCCCNC(=O)C=Cc1ccc(O)cc1,C25H31N3O4,,437.231456472,QYBCBMVQSCJMSA,Alkaloids,Ornithine alkaloids,Polyamines,Aphelandra tetragona,490871.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Acanthaceae'],['Unknown'],['Aphelandra'],['Aphelandra tetragona'],4,3,8.596956253051758
1630,3488,16,Alkaloids,Ornithine alkaloids,Polyamines,0.77423906,ISDB,QYBCBMVQSCJMSA-UHFFFAOYSA-N,"InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)",O=C(C=Cc1ccc(O)cc1)NCCCCNCCCNC(=O)C=Cc1ccc(O)cc1,C25H31N3O4,,437.231456472,QYBCBMVQSCJMSA,Alkaloids,Ornithine alkaloids,Polyamines,Aphelandra arborea,490871.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Acanthaceae'],['Unknown'],['Aphelandra'],['Aphelandra tetragona'],4,3,8.596956253051758
1631,3488,16,Alkaloids,Ornithine alkaloids,Polyamines,0.77423906,ISDB,QYBCBMVQSCJMSA-UHFFFAOYSA-N,"InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)",O=C(C=Cc1ccc(O)cc1)NCCCCNCCCNC(=O)C=Cc1ccc(O)cc1,C25H31N3O4,,437.231456472,QYBCBMVQSCJMSA,Alkaloids,Ornithine alkaloids,Polyamines,Aphelandra chamissoniana,5801368.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Acanthaceae'],['Unknown'],['Aphelandra'],['Aphelandra chamissoniana'],4,3,8.596956253051758
1632,3487,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1proton1ammonium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1633,3487,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1proton1ammonium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1634,3487,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1635,3487,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1636,3486,-1,,,,0.0,MS1_match,UFOFLILZAYNLQQ-NHPWUDTJSA-N,"InChI=1S/C26H33N3O4/c30-20-8-10-26-11-9-24(31)27-12-1-2-13-28-14-3-15-29(18-28)25(32)7-5-19-4-6-22(21(26)16-19)33-23(26)17-20/h4-7,9,11,16,20,23,30H,1-3,8,10,12-15,17-18H2,(H,27,31)/b7-5+,11-9+/t20-,23+,26-/m0/s1",O=C1/C=C/[C@]23CC[C@H](O)C[C@H]2Oc2ccc(cc23)/C=C/C(=O)N2CCCN(CCCCN1)C2,C26H33N3O4,pos_1_1proton1acetonitrile,451.247106536,UFOFLILZAYNLQQ,Alkaloids,Ornithine alkaloids,Polyamines,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0
1637,3484,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.24423946,ISDB,SYTYLPHCLSSCOJ-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3",COc1cc2oc(=O)ccc2cc1O,C10H8O4,,192.042258736,SYTYLPHCLSSCOJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.476957857608795
1638,3482,-1,,,,0.36823052,ISDB,CQKNELOTFUSOTP-HMTIOLNVSA-N,"InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+/t16-,17+,18-/m0/s1",CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H](N)CO,C18H37NO3,,315.277344044,CQKNELOTFUSOTP,Fatty acids,Sphingolipids,Sphingoid bases,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,0,2.4729220867156982
1639,3482,-1,,,,0.36823052,ISDB,CQKNELOTFUSOTP-HMTIOLNVSA-N,"InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+/t16-,17+,18-/m0/s1",CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H](N)CO,C18H37NO3,,315.277344044,CQKNELOTFUSOTP,Fatty acids,Sphingolipids,Sphingoid bases,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],1,0,2.4729220867156982
1640,3480,-1,,,,0.0,MS1_match,NUZMLNQKLRRREC-SSZWKKLZSA-N,"InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1",COc1cc(C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O9,pos_1_1proton1ethylamine,358.1263822839999,NUZMLNQKLRRREC,Polyketides,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1641,3477,29,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.7048533,ISDB,CKPBBEOJHAPPBT-UHFFFAOYSA-N,"InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)",CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN,C21H44NO7P,,453.2855393779999,CKPBBEOJHAPPBT,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Asparagus officinalis,748359.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Asparagaceae'],['Unknown'],['Asparagus'],['Asparagus officinalis'],4,3,8.319413185119629
1642,3474,256,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,FDHFJXKRMIVNCQ-CQBRDPJOSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37-,41-,51+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C4=N3)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,FDHFJXKRMIVNCQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
1643,3474,256,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,CQIKWXUXPNUNDV-BJLCJBBZSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33+,37-,41+,51+/m1/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,CQIKWXUXPNUNDV,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1644,3474,256,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
1645,3474,256,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
1646,3473,463,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,GGJRAQULURVTAJ-LVTNFWOSSA-N,"InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO,C21H36O4,pos_1_1proton1ethylamine,352.261359632,GGJRAQULURVTAJ,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
1647,3472,218,Amino acids and Peptides,Small peptides,Aminoacids,0.89843875,ISDB,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,9.093755006790161
1648,3470,63,Amino acids and Peptides,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1proton1ethylamine,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,1,6.5
1649,3468,981,Carbohydrates,Fatty Acids and Conjugates,Cyclitols,0.0,MS1_match,CDAISMWEOUEBRE-GPIVLXJGSA-N,"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,C6H12O6,pos_1_1proton1ammonium,180.063388104,CDAISMWEOUEBRE,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1650,3467,375,Alkaloids,Pseudoalkaloids,pteridine alkaloids,0.7414925,ISDB,SFLOGVVDXPCWGR-UHFFFAOYSA-N,"InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)",N=c1nc(O)c2[nH]c(=O)c(=O)[nH]c2[nH]1,C6H5N5O3,,195.03923902,SFLOGVVDXPCWGR,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Ardisia crenata,776705.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Primulaceae'],['Unknown'],['Ardisia'],['Ardisia crenata'],1,3,5.465970039367676
1651,3467,375,Alkaloids,Pseudoalkaloids,pteridine alkaloids,0.7414925,ISDB,SFLOGVVDXPCWGR-UHFFFAOYSA-N,"InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)",N=c1nc(O)c2[nH]c(=O)c(=O)[nH]c2[nH]1,C6H5N5O3,,195.03923902,SFLOGVVDXPCWGR,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Psychotria punctata,171145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Psychotrieae'],['Psychotria'],['Psychotria punctata'],1,3,5.465970039367676
1652,3466,822,Terpenoids,Steroids,Cholestane steroids,0.47265187,ISDB,VJYHZFNCMYTSNE-WBIZBJRUSA-N,"InChI=1S/C28H46O3/c1-19(2)8-6-9-20(3)22-10-7-11-23-25(22,4)14-13-24-26(5)15-12-21(29)18-27(26)16-17-28(23,24)31-30-27/h16-17,19-24,29H,6-15,18H2,1-5H3/t20-,21+,22-,23-,24-,25-,26-,27-,28+/m1/s1",CC(C)CCC[C@@H](C)[C@H]1CCC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3,C28H46O3,,430.344695332,VJYHZFNCMYTSNE,Terpenoids,Steroids,Cholestane steroids,Pseudoceratina purpurea,689060.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Verongiida'],['Pseudoceratinidae'],['Unknown'],['Pseudoceratina'],['Pseudoceratina purpurea'],2,3,5.390607476234436
1653,3465,-1,,,,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1proton1ethylamine,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1654,3465,-1,,,,0.0,MS1_match,JFFANXXIOVCBBG-PYIPWEHNSA-N,"InChI=1S/C19H33NO4/c1-4-5-6-7-8-9-11-14(2)17(21)15(3)18(22)20-13-10-12-16(20)19(23)24/h11,15-17,21H,4-10,12-13H2,1-3H3,(H,23,24)/b14-11+/t15-,16+,17-/m1/s1",CCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,C19H33NO4,pos_1_1proton1methanol,339.24095853599994,JFFANXXIOVCBBG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1655,3465,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1656,3465,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1657,3465,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1658,3465,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1659,3464,192,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.0,MS1_match,CQYHNLFWOGWAJL-ZYPCUJPCSA-N,"InChI=1S/C48H91NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,27,29,39-46,48,50-56H,3-16,19-26,28,30-38H2,1-2H3,(H,49,57)/b18-17-,29-27+/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1",CCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC,C48H91NO10,pos_1_1sodium,841.664298112,CQYHNLFWOGWAJL,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
1660,3461,-1,,,,0.0,MS1_match,RCNSAJSGRJSBKK-UHFFFAOYSA-N,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)",C=CC1=C(C)C(C=c2[nH]c(=Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O,C33H34N4O6,pos_1_1proton1methanol,582.247834808,RCNSAJSGRJSBKK,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1661,3459,575,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,CXISHLWVCSLKOJ-UHFFFAOYSA-N,"InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2",ON=CCc1ccccc1,C8H9NO,pos_1_1proton,135.068413908,CXISHLWVCSLKOJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1662,3455,19,Fatty acids,Sphingolipids,Sphingoid bases,0.62829113,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,6.013164520263672
1663,3454,338,Terpenoids,Apocarotenoids,Megastigmanes,0.355201,ISDB,PPPBOWXAOKXHBI-UHFFFAOYSA-N,"InChI=1S/C19H30O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10,14-18,20,22-24H,7-9H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1=O,C19H30O7,,370.1991533,PPPBOWXAOKXHBI,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,8.920804023742676
1664,3453,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1665,3453,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1666,3453,-1,,,,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MHNH3,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1667,3453,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
1668,3453,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
1669,3453,-1,,,,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1proton1acetonitrile,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1670,3452,121,Alkaloids,Steroids,Cardenolides,0.0,MS1_match,QOIKVUAQMGLXCY-UHFFFAOYSA-N,"InChI=1S/C15H32N2O2S2/c1-20-13-9-5-3-7-11-16-15(18)17-12-8-4-6-10-14-21(2)19/h3-14H2,1-2H3,(H2,16,17,18)",CSCCCCCCNC(=O)NCCCCCC[S+](C)[O-],C15H32N2O2S2,pos_1_1proton1dmso,336.190520264,QOIKVUAQMGLXCY,Alkaloids,Ornithine alkaloids,Polyamines,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,1,6.5
1671,3451,434,Fatty acids,Sphingolipids,Sphingoid bases,0.0,MS1_match,AYGOSKULTISFCW-UHFFFAOYSA-N,"InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)",CCCCCCCCCCCCCCC(O)C(O)C(N)COP(=O)(O)O,C18H40NO6P,pos_1_1potassium,397.2593246299999,AYGOSKULTISFCW,Fatty acids,Sphingolipids,Sphingoid bases,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1672,3447,19,Fatty acids,Sphingolipids,Sphingoid bases,0.5460367,ISDB,AXDNONFPXLVMOY-UHFFFAOYSA-N,"InChI=1S/C19H30O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,14-17H,3,5-7,9-13H2,1-2H3",CCC=CCC1C(=O)C=CC1CCCCCCCC(=O)OC,C19H30O3,,306.21949482,AXDNONFPXLVMOY,Fatty acids,Octadecanoids,12-oxophytodienoic acid metabolites,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.684146881103516
1673,3445,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_1_1proton,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1674,3445,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_1_1proton,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
1675,3444,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1676,3444,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
1677,3444,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
1678,3444,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1679,3444,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
1680,3444,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
1681,3444,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1682,3444,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
1683,3444,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
1684,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,C15H11O6+,pos_1_1proton,287.05501449209,VEVZSMAEJFVWIL,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1685,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. alboglabra,833623.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1686,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
1687,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
1688,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
1689,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1690,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1691,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1692,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1693,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1694,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1695,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Berteroa incana,622451.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Berteroa'],['Berteroa incana'],6,0,6.0
1696,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1697,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,0,6.0
1698,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Raphanus sativus var. niger,468922.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1699,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1700,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
1701,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1702,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alyssum lenense,957165.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Alyssum'],['Alyssum lenense'],6,0,6.0
1703,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Eutrema scapiflorum,95692.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema scapiflorum'],6,0,6.0
1704,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. alboglabra,833623.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1705,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,JVXZRQGOGOXCEC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12,C15H10O6,pos_1_1proton,286.04773804,JVXZRQGOGOXCEC,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1706,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,XHEFDIBZLJXQHF-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,C15H10O6,pos_1_1proton,286.04773804,XHEFDIBZLJXQHF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1707,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1708,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
1709,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0
1710,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1711,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,C15H11O6+,pos_1_1proton,287.05501449209,VEVZSMAEJFVWIL,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1712,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,C15H11O6+,pos_1_1proton,287.05501449209,VEVZSMAEJFVWIL,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
1713,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
1714,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
1715,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
1716,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1717,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1718,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1719,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1720,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1721,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1722,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1723,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1724,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis muralis,958794.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
1725,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis tenuifolia,281545.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
1726,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis viminea,869404.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
1727,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis simplex,893182.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
1728,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. niger,468922.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1729,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1730,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,0,6.0
1731,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
1732,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
1733,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
1734,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,CCCIGFPBADVTFE-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-6,16,18-20H",O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,C15H10O6,pos_1_1proton,286.04773804,CCCIGFPBADVTFE,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1735,3443,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,DLMOVPAUHQQYHA-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-1-3-15(20,4-2-8)13-7-11(19)14-10(18)5-9(17)6-12(14)21-13/h1-7,17-18,20H",O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1,C15H10O6,pos_1_1proton,286.04773804,DLMOVPAUHQQYHA,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1736,3441,-1,,,,0.0,MS1_match,JSSNFOHEHRIBDT-YVFVYJCDSA-N,"InChI=1S/C27H48O2/c1-8-12-20(2)13-9-14-22(4)25(28)19-26(29)23(5)15-10-17-24-21(3)16-11-18-27(24,6)7/h10,17,20,22-23,26,29H,8-9,11-16,18-19H2,1-7H3/b17-10+/t20-,22+,23+,26-/m0/s1",CCC[C@H](C)CCC[C@@H](C)C(=O)C[C@H](O)[C@H](C)C/C=C/C1=C(C)CCCC1(C)C,C27H48O2,pos_1_1proton,404.365430776,JSSNFOHEHRIBDT,Terpenoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
1737,3440,245,Shikimates and Phenylpropanoids,Small peptides,Flavanones,0.0,MS1_match,GJXGLYODFWLYHO-PNNKGAHQSA-N,"InChI=1S/C16H19NO9/c18-5-9-12(21)13(22)14(23)16(26-9)25-8-3-1-2-6-7(4-10(19)20)15(24)17-11(6)8/h1-3,7,9,12-14,16,18,21-23H,4-5H2,(H,17,24)(H,19,20)/t7?,9-,12-,13+,14-,16-/m1/s1",O=C(O)CC1C(=O)Nc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21,C16H19NO9,pos_1_1proton1acetonitrile,369.105981188,GJXGLYODFWLYHO,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1738,3436,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_1_1proton,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1739,3434,344,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_2MHCH3CN,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
1740,3434,344,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_2MHCH3CN,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
1741,3433,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,XNGIFLGASWRNHJ-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccccc1C(=O)O,C8H6O4,pos_1_1proton1isopropanol,166.026608672,XNGIFLGASWRNHJ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1742,3433,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,VDVJGIYXDVPQLP-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)",O=C(O)c1ccc2c(c1)OCO2,C8H6O4,pos_1_1proton1isopropanol,166.026608672,VDVJGIYXDVPQLP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
1743,3433,524,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,KKEYFWRCBNTPAC-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccc(C(=O)O)cc1,C8H6O4,pos_1_1proton1isopropanol,166.026608672,KKEYFWRCBNTPAC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1744,3432,68,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,JSCPZXGREHLRCU-UHFFFAOYSA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18,20-22,24-26,29H,3,9,11-17H2,1-2,4-6H3",C=C(C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C,C28H44O,pos_1_1proton1methanol,396.339216028,JSCPZXGREHLRCU,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1745,3432,68,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1746,3432,68,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1747,3426,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.326027,ISDB,GUAFOGOEJLSQBT-UHFFFAOYSA-N,"InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3",COc1cc2ccc(=O)oc2cc1OC,C11H10O4,,206.0579088,GUAFOGOEJLSQBT,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.804108023643494
1748,3425,192,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.0,MS1_match,CQYHNLFWOGWAJL-ZYPCUJPCSA-N,"InChI=1S/C48H91NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,27,29,39-46,48,50-56H,3-16,19-26,28,30-38H2,1-2H3,(H,49,57)/b18-17-,29-27+/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1",CCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC,C48H91NO10,pos_1_1sodium,841.664298112,CQYHNLFWOGWAJL,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
1749,3424,-1,,,,0.262782,ISDB,OSJWWBXGXPADIH-SGNDLWITSA-N,"InChI=1S/C25H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h22-24,26H,3-9,12-21H2,1-2H3/t22-,23+,24+/m1/s1",CCCCCCCCC#CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O,C25H44O3,,392.329045268,OSJWWBXGXPADIH,Polyketides,Linear polyketides,Acetogenins,Porcelia macrocarpa,3867661.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Bocageeae'],['Porcelia'],['Porcelia macrocarpa'],4,0,5.051128029823303
1750,3423,699,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
1751,3423,699,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
1752,3423,699,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
1753,3423,699,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,0.0,MS1_match,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,c1ccc2ccccc2c1,C10H8,pos_1_1proton1isopropanol,128.062600256,UFWIBTONFRDIAS,Shikimates and Phenylpropanoids,Phenanthrenoids,Phenanthrenes,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
1754,3421,-1,,,,0.2715801,ISDB,UTJGQZHPXQZMFT-IVAMEFHPSA-N,"InChI=1S/C30H52O4/c1-24(2)19-11-15-27(6)20(26(19,5)14-12-22(24)31)9-10-21-28(27,7)17-18-30(21,33)29(8)16-13-23(34-29)25(3,4)32/h19-23,31-33H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,26+,27-,28-,29+,30-/m1/s1",CC(C)(O)[C@@H]1CC[C@@](C)([C@@]2(O)CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]23C)O1,C30H52O4,,476.386560144,UTJGQZHPXQZMFT,Terpenoids,Triterpenoids,Dammarane and Protostane triterpenoids,Cleome amblyocarpa,517004.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Cleomaceae'],['Unknown'],['Cleome'],['Cleome amblyocarpa'],5,0,6.086320400238037
1755,3421,-1,,,,0.2715801,ISDB,UTJGQZHPXQZMFT-IVAMEFHPSA-N,"InChI=1S/C30H52O4/c1-24(2)19-11-15-27(6)20(26(19,5)14-12-22(24)31)9-10-21-28(27,7)17-18-30(21,33)29(8)16-13-23(34-29)25(3,4)32/h19-23,31-33H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,26+,27-,28-,29+,30-/m1/s1",CC(C)(O)[C@@H]1CC[C@@](C)([C@@]2(O)CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]23C)O1,C30H52O4,,476.386560144,UTJGQZHPXQZMFT,Terpenoids,Triterpenoids,Dammarane and Protostane triterpenoids,Cleome africana,848416.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Cleomaceae'],['Unknown'],['Cleome'],['Cleome africana'],5,0,6.086320400238037
1756,3420,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1757,3420,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
1758,3420,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5
1759,3420,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1760,3420,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
1761,3420,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5
1762,3420,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1763,3420,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton1ethylamine,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
1764,3420,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton1ethylamine,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5
1765,3419,16,Alkaloids,Ornithine alkaloids,Polyamines,0.0,MS1_match,CABXGBMKSVRWOG-LURJTMIESA-N,"InChI=1S/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",CC(C)NC(=O)CC[C@H](N)C(=O)O,C8H16N2O3,pos_1_1proton1ethylamine,188.116092372,CABXGBMKSVRWOG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0
1766,3418,-1,,,,0.4668005,ISDB,ACHDMUPTZYZIGR-CUHSZNQNSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+",CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O,C18H28O3,,292.203844756,ACHDMUPTZYZIGR,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,7.867202043533325
1767,3417,-1,,,,0.0,MS1_match,HKNQDCBTAOHPIM-UHFFFAOYSA-N,"InChI=1S/C30H44O9/c1-17-26(34)24(32)12-20(15-37-17)39-19-3-8-28(16-31)22-4-7-27(2)21(18-11-25(33)38-14-18)6-10-30(27,36)23(22)5-9-29(28,35)13-19/h11,16-17,19-24,26,32,34-36H,3-10,12-15H2,1-2H3",CC1OCC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O,C30H44O9,pos_1_1sodium1acetonitrile,548.298532988,HKNQDCBTAOHPIM,Terpenoids,Steroids,Cardenolides,Erysimum perofskianum,888138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum perofskianum'],6,0,6.0
1768,3415,727,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,0.69429445,ISDB,OLOWABBXFXWQKP-WBSYEDSCSA-N,"InChI=1S/C15H20O3/c1-8-3-4-11-12(8)13-10(9(2)14(16)18-13)5-6-15(11)7-17-15/h9-13H,1,3-7H2,2H3/t9-,10-,11+,12-,13-,15-/m0/s1",C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]21CO1,C15H20O3,,248.1412445,OLOWABBXFXWQKP,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Dolomiaea souliei,416979.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Dolomiaea'],['Dolomiaea souliei'],4,3,8.277177810668945
1769,3414,462,Amino acids and Peptides,Small peptides,Hydroxy fatty acids,0.62488943,ISDB,,,,,,,HDRFYISWHFCNJB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.4995577335357666
1770,3413,354,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.25284857,ISDB,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.511394262313843
1771,3409,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1sodium,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1772,3409,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1sodium,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1773,3404,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8413967,ISDB,DTOSIQBPPRVQHS-PDBXOOCHSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,10.365586757659912
1774,3404,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8413967,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,2,10.365586757659912
1775,3404,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8413967,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,2,10.365586757659912
1776,3404,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8413967,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,10.365586757659912
1777,3404,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8413967,ISDB,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,10.365586757659912
1778,3404,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8413967,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,10.365586757659912
1779,3404,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8413967,ISDB,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,10.365586757659912
1780,3404,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8413967,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,10.365586757659912
1781,3404,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8413967,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,2,10.365586757659912
1782,3404,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8413967,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,2,10.365586757659912
1783,3401,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1ammonium,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
1784,3401,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RGHHSNMVTDWUBI-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",O=Cc1ccc(O)cc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,RGHHSNMVTDWUBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1785,3401,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RGHHSNMVTDWUBI-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",O=Cc1ccc(O)cc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,RGHHSNMVTDWUBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5
1786,3401,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,SMQUZDBALVYZAC-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",O=Cc1ccccc1O,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,SMQUZDBALVYZAC,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1787,3401,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,1,6.5
1788,3401,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
1789,3401,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5
1790,3401,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1791,3401,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IAVREABSGIHHMO-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H",O=Cc1cccc(O)c1,C7H6O2,pos_1_1proton1acetonitrile,122.036779432,IAVREABSGIHHMO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1792,3401,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CDRPUGZCRXZLFL-OWOJBTEDSA-N,"InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+",Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,C14H12O4,pos_2_2proton2acetonitrile,244.073558864,CDRPUGZCRXZLFL,Shikimates and Phenylpropanoids,Stilbenoids,Monomeric stilbenes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1793,3401,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1ammonium,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1794,3400,-1,,,,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ammonium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1795,3400,-1,,,,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ammonium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1796,3400,-1,,,,0.0,MS1_match,ZRLAOEYZSKXGSL-RZRNQMRLSA-N,"InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC,C43H70O10,pos_1_1proton1ethylamine,746.49689844,ZRLAOEYZSKXGSL,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1797,3399,19,Fatty acids,Sphingolipids,Sphingoid bases,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ammonium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1798,3399,19,Fatty acids,Sphingolipids,Sphingoid bases,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ammonium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1799,3399,19,Fatty acids,Sphingolipids,Sphingoid bases,0.0,MS1_match,ZRLAOEYZSKXGSL-RZRNQMRLSA-N,"InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC,C43H70O10,pos_1_1proton1ethylamine,746.49689844,ZRLAOEYZSKXGSL,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1800,3398,19,Fatty acids,Sphingolipids,Sphingoid bases,0.81071573,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,4.742862939834595
1801,3398,19,Fatty acids,Sphingolipids,Sphingoid bases,0.81071573,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,1,4.742862939834595
1802,3397,146,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,KCSCTOANDBOIGV-PMLUYZPCSA-N,"InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30-/m0/s1",CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C,C30H52O2,pos_1_1proton1ammonium,444.396730904,KCSCTOANDBOIGV,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1803,3395,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1804,3395,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,1,6.5
1805,3395,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,6.5
1806,3394,-1,,,,0.0,MS1_match,JJQPWCPYNJNWID-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3",CON1C(=O)C(=CN=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_1proton1isopropanol,294.049669688,JJQPWCPYNJNWID,Alkaloids,,,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
1807,3394,-1,,,,0.0,MS1_match,NFGCTENDKLNJTI-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3",COn1cc(C(=O)N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_1proton1isopropanol,294.049669688,NFGCTENDKLNJTI,Alkaloids,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1808,3394,-1,,,,0.0,MS1_match,JJQPWCPYNJNWID-NTMALXAHSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8-",CON1C(=O)/C(=C\N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_1proton1isopropanol,294.049669688,JJQPWCPYNJNWID,Alkaloids,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
1809,3394,-1,,,,0.0,MS1_match,NFGCTENDKLNJTI-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3",COn1cc(C(=O)N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_1proton1isopropanol,294.049669688,NFGCTENDKLNJTI,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0
1810,3394,-1,,,,0.0,MS1_match,JJQPWCPYNJNWID-NTMALXAHSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8-",CON1C(=O)/C(=C\N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_1proton1isopropanol,294.049669688,JJQPWCPYNJNWID,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0
1811,3394,-1,,,,0.0,MS1_match,NFGCTENDKLNJTI-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3",COn1cc(C(=O)N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_1proton1isopropanol,294.049669688,NFGCTENDKLNJTI,Alkaloids,,,Brassica oleracea var. capitata,833629.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1812,3393,-1,,,,0.0,MS1_match,OWNLLILEAVFEFO-UHFFFAOYSA-N,"InChI=1S/C17H34O4/c1-21-17(20)14-10-5-3-2-4-8-12-16(19)13-9-6-7-11-15-18/h16,18-19H,2-15H2,1H3",COC(=O)CCCCCCCCC(O)CCCCCCO,C17H34O4,pos_1_1proton1acetonitrile,302.245709568,OWNLLILEAVFEFO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1813,3391,-1,,,,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
1814,3391,-1,,,,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
1815,3391,-1,,,,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1methanol,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1816,3390,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1sodium1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
1817,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1818,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1819,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1820,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1821,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,0,6.0
1822,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,0,6.0
1823,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,0,6.0
1824,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,0,6.0
1825,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,0,6.0
1826,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,0,6.0
1827,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
1828,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
1829,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0
1830,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
1831,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia clypeata,19455.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia clypeata'],6,0,6.0
1832,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Carrichtera annua,382509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Carrichtera'],['Carrichtera annua'],6,0,6.0
1833,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia macrocarpa,870381.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia macrocarpa'],6,0,6.0
1834,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
1835,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1836,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,0,6.0
1837,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1838,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1839,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
1840,3390,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-LNVDRNJUSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1",O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,C7H12O6,pos_1_1sodium1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1841,3390,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1sodium1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1842,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1843,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1844,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1845,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1846,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,0,6.0
1847,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,0,6.0
1848,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,0,6.0
1849,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,0,6.0
1850,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,0,6.0
1851,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,0,6.0
1852,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
1853,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
1854,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0
1855,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
1856,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia clypeata,19455.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia clypeata'],6,0,6.0
1857,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Carrichtera annua,382509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Carrichtera'],['Carrichtera annua'],6,0,6.0
1858,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia macrocarpa,870381.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia macrocarpa'],6,0,6.0
1859,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1860,3390,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,0,6.0
1861,3389,-1,,,,0.0,MS1_match,NKISQZKBGVJCKA-URWSZGRFSA-N,"InChI=1S/C17H20O9/c1-22-11-7-10(8-12(23-2)16(11)20)5-6-14(18)26-13(17(21)25-4)9-15(19)24-3/h5-8,13,20H,9H2,1-4H3/b6-5+/t13-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)OC,C17H20O9,pos_1_1proton1ammonium,368.11073222,NKISQZKBGVJCKA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1862,3389,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1863,3389,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1864,3389,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1865,3389,-1,,,,0.0,MS1_match,UKFVKXGKUQLPDS-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(6-11(23-2)14(10)20)3-4-13(19)24-15(21)9(16)7-12(17)18/h3-6,9,16,20H,7H2,1-2H3,(H,17,18)/b4-3+",COc1cc(/C=C/C(=O)OC(=O)C(O)CC(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,UKFVKXGKUQLPDS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1866,3389,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1867,3389,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1868,3389,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1869,3389,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1870,3389,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1871,3389,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UHFFFAOYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)",COc1cc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1872,3389,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1873,3389,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
1874,3389,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1875,3389,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1876,3389,-1,,,,0.0,MS1_match,SVOZVFTXNDIEBH-NWALNABHSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1OC(=O)[C@@H](O)CC(=O)O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,SVOZVFTXNDIEBH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1877,3387,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1878,3387,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1879,3386,527,Fatty acids,Ornithine alkaloids,Amino fatty acids,0.0,MS1_match,MEGPURSNXMUDAE-RLMOJYMMSA-N,"InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m0/s1",CN1[C@@H]2C[C@@H]3C[C@H]1[C@H](O)[C@H]2O3,C8H13NO2,pos_1_1proton1methanol,155.094628656,MEGPURSNXMUDAE,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
1880,3383,-1,,,,0.0,MS1_match,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,pos_1_1sodium,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1881,3382,454,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,0.0,MS1_match,GYOZYWVXFNDGLU-XLPZGREQSA-N,"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,C10H15N2O8P,pos_2_1magnesium,322.05660207,GYOZYWVXFNDGLU,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1882,3381,125,Terpenoids,Steroids,Dipeptides,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_2MFe,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,2,7.0
1883,3381,125,Terpenoids,Steroids,Dipeptides,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_2MFe,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,2,7.0
1884,3381,125,Terpenoids,Steroids,Dipeptides,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_2MFe,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,2,7.0
1885,3381,125,Terpenoids,Steroids,Dipeptides,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_2MFe,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,2,7.0
1886,3380,907,Amino acids and Peptides,Small peptides,Aminoacids,0.8213883,ISDB,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,10.785553216934204
1887,3380,907,Amino acids and Peptides,Small peptides,Aminoacids,0.8213883,ISDB,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,10.785553216934204
1888,3380,907,Amino acids and Peptides,Small peptides,Aminoacids,0.8213883,ISDB,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,10.785553216934204
1889,3380,907,Amino acids and Peptides,Small peptides,Aminoacids,0.8213883,ISDB,OUYCCCASQSFEME-UHFFFAOYSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",NC(Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.785553216934204
1890,3378,-1,,,,0.0,MS1_match,MQFLXLMNOHHPTC-UHFFFAOYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3",C[S+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_2MCH3CNNa,247.106456292,MQFLXLMNOHHPTC,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
1891,3378,-1,,,,0.0,MS1_match,MQFLXLMNOHHPTC-HNNXBMFYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3/t15-/m0/s1",C[S@+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_2MCH3CNNa,247.106456292,MQFLXLMNOHHPTC,,,,Arabis alpina,35933.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis alpina'],6,0,6.0
1892,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-OBDJNFEBSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.1416384239999,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1893,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-UHFFFAOYSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.141638424,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1894,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-UHFFFAOYSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.141638424,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1895,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-OBDJNFEBSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.1416384239999,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1896,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-OBDJNFEBSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.1416384239999,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1897,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-OBDJNFEBSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.1416384239999,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1898,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-UHFFFAOYSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.141638424,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1899,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-UHFFFAOYSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.141638424,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1900,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-OBDJNFEBSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.1416384239999,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1901,3377,-1,,,,0.0,MS1_match,IXORZMNAPKEEDV-OBDJNFEBSA-N,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.1416384239999,IXORZMNAPKEEDV,Terpenoids,Diterpenoids,Gibberellins,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1902,3377,-1,,,,0.0,MS1_match,XNBWKKYPKJHUKD-UQJCXHNCSA-N,"InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@@H]4O[C@@H]4[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O6,pos_1_minus1proton2potassium,346.141638424,XNBWKKYPKJHUKD,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1903,3376,455,Fatty acids,Eicosanoids,Other Octadecanoids,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0
1904,3373,267,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,NHZMQXZHNVQTQA-UHFFFAOYSA-N,"InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3",Cc1ncc(CO)c(CN)c1O,C8H12N2O2,pos_2MNa,168.089877624,NHZMQXZHNVQTQA,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1905,3372,19,Fatty acids,Sphingolipids,Sphingoid bases,0.51145756,ISDB,BKSKLPMHTCDKMA-YYIAUSFCSA-N,"InChI=1S/C17H33NO/c1-3-5-6-8-16-14(4-2)13-15(10-12-19)17-9-7-11-18(16)17/h14-17,19H,3-13H2,1-2H3/t14-,15+,16-,17-/m1/s1",CCCCC[C@@H]1[C@H](CC)C[C@H](CCO)[C@H]2CCCN12,C17H33NO,,267.256214676,BKSKLPMHTCDKMA,Alkaloids,Lysine alkaloids,Indolizidine alkaloids,Oophaga pumilio,891119.0,['Eukaryota'],['Metazoa'],['Chordata'],['Amphibia'],['Anura'],['Dendrobatidae'],['Unknown'],['Oophaga'],['Oophaga pumilio'],2,0,4.045830249786377
1906,3371,-1,,,,0.2599404,ISDB,QZOMSTWCVSLZGH-UHFFFAOYSA-N,"InChI=1S/C22H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,18-19,23H,5-10,15-17,22H2",C#CC=CCCCCCCC#CC#CCCCC=CC#CCO,C22H26O,,306.198365452,QZOMSTWCVSLZGH,Fatty acids,Fatty acyls,Fatty alcohols,Callyspongia,1031750.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Haplosclerida'],['Callyspongiidae'],['Unknown'],['Callyspongia'],['Unknown'],1,0,2.039761543273926
1907,3369,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1908,3369,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1909,3369,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1910,3369,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1911,3369,-1,,,,0.0,MS1_match,WSHSQJSPOLYHLM-YMILTQATSA-N,"InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC2,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,WSHSQJSPOLYHLM,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1912,3369,-1,,,,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
1913,3369,-1,,,,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1proton1ethylamine,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
1914,3368,344,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,SYAWGTIVOGUZMM-ILYOTBPNSA-N,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-",CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H34O4,pos_1_1proton1ethylamine,338.245709568,SYAWGTIVOGUZMM,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1915,3364,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,LTYOTHHOFKKKQH-UHFFFAOYSA-N,"InChI=1S/C5H7NS/c1-2-3-4-7-5-6/h2H,1,3-4H2",C=CCCSC#N,C5H7NS,pos_2MK,113.029920224,LTYOTHHOFKKKQH,Fatty acids,Fatty acyls,Fatty alcohols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5
1916,3359,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1sodium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1917,3359,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1sodium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1918,3358,19,Fatty acids,Sphingolipids,Sphingoid bases,0.8128982,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,4.7515928745269775
1919,3358,19,Fatty acids,Sphingolipids,Sphingoid bases,0.8128982,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,1,4.7515928745269775
1920,3357,327,Fatty acids,Sphingolipids,Sphingoid bases,0.43561015,ISDB,LNSIIDDYOVTXHK-KHHDSSOXSA-N,"InChI=1S/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18+/m0/s1",CCC[C@@H](O)CCCC[C@H]1CCC[C@H]2N[C@@H](C)[C@H](O)C[C@@H]12,C18H35NO2,,297.26677936,LNSIIDDYOVTXHK,Fatty acids,Sphingolipids,Sphingoid bases,Didemnum,872818.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Didemnidae'],['Unknown'],['Didemnum'],['Unknown'],2,3,5.242440581321716
1921,3353,-1,,,,0.0,MS1_match,PPPBOWXAOKXHBI-UHFFFAOYSA-N,"InChI=1S/C19H30O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10,14-18,20,22-24H,7-9H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1=O,C19H30O7,pos_1_1sodium,370.1991533,PPPBOWXAOKXHBI,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1922,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1923,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1924,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1925,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1926,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-UHFFFAOYSA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)",CC(=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.154268772,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1927,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1928,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1929,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1930,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1931,3353,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-UHFFFAOYSA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)",CC(=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O)CO,C15H21N5O5,pos_1_1proton1acetonitrile,351.154268772,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
1932,3351,760,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,JSCPZXGREHLRCU-UHFFFAOYSA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18,20-22,24-26,29H,3,9,11-17H2,1-2,4-6H3",C=C(C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C,C28H44O,pos_1_1proton1methanol,396.339216028,JSCPZXGREHLRCU,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1933,3351,760,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1934,3351,760,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,DNVPQKQSNYMLRS-PFQWWJQESA-N,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1",CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H44O,pos_1_1proton1methanol,396.339216028,DNVPQKQSNYMLRS,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
1935,3347,-1,,,,0.54748034,ISDB,BWYKUGCLFVUKMC-PFAWIIGSSA-N,"InChI=1S/C20H35NO/c1-3-4-5-6-7-8-9-10-12-18-13-11-14-19-15-16-20(22)17(2)21(18)19/h8-10,12,17-20,22H,3-7,11,13-16H2,1-2H3/b9-8+,12-10+/t17-,18+,19-,20+/m0/s1",CCCCCC/C=C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](O)[C@H](C)N21,C20H35NO,,305.27186474,BWYKUGCLFVUKMC,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Clavelina picta,372937.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Clavelinidae'],['Unknown'],['Clavelina'],['Clavelina picta'],2,0,4.1899213790893555
1936,3345,965,Fatty acids,Octadecanoids,Isoprostanes,0.5914304,ISDB,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.865721702575684
1937,3344,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.7070834,ISDB,IHNKQIMGVNPMTC-RUZDIDTESA-N,"InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H54NO7P,,523.3637896979999,IHNKQIMGVNPMTC,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,3,8.328333616256714
1938,3344,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.7070834,ISDB,IHNKQIMGVNPMTC-RUZDIDTESA-N,"InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H54NO7P,,523.3637896979999,IHNKQIMGVNPMTC,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,3,8.328333616256714
1939,3342,-1,,,,0.0,MS1_match,QHJVKUDIQWLPMG-QCZIMINSSA-N,"InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+/t24-,25+,26+,29+,30+,31+,33+,34+,35-,36-,39+,40+,41+,42-,43-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O,C43H48O24,pos_1_1sodium,948.2535524160004,QHJVKUDIQWLPMG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1940,3342,-1,,,,0.0,MS1_match,QHJVKUDIQWLPMG-QCZIMINSSA-N,"InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+/t24-,25+,26+,29+,30+,31+,33+,34+,35-,36-,39+,40+,41+,42-,43-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O,C43H48O24,pos_1_1sodium,948.2535524160004,QHJVKUDIQWLPMG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1941,3341,-1,,,,0.0,MS1_match,UHEPJGULSIKKTP-UHFFFAOYSA-N,"InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3",CC(=O)CCC=C(C)C,C8H14O,pos_1_1proton1dmso,126.104465068,UHEPJGULSIKKTP,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
1942,3340,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.46520334,ISDB,,,,,,,QONZHKTZKTUIMU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.8608133792877197
1943,3337,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1944,3337,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1945,3337,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1946,3337,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1947,3337,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
1948,3337,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1949,3337,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
1950,3337,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
1951,3337,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1952,3337,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
1953,3337,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1954,3337,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
1955,3337,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1956,3337,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1957,3337,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1958,3337,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1959,3337,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1960,3337,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1961,3335,204,Fatty acids,Fatty amides,Primary amides,0.64965636,ISDB,LYRFLYHAGKPMFH-UHFFFAOYSA-N,"InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)",CCCCCCCCCCCCCCCCCC(N)=O,C18H37NO,,283.287514804,LYRFLYHAGKPMFH,Fatty acids,Fatty amides,Primary amides,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,8.098625421524048
1962,3334,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.24949665,ISDB,UAINLAXRDPKCOO-JGPRNRPPSA-N,"InChI=1S/C12H21NO2/c1-8(2)12(14)15-11-6-9-4-5-10(7-11)13(9)3/h8-11H,4-7H2,1-3H3/t9-,10+,11-",CC(C)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C,C12H21NO2,,211.157228912,UAINLAXRDPKCOO,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Bruguiera exaristata,867706.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Rhizophoraceae'],['Unknown'],['Bruguiera'],['Bruguiera exaristata'],4,3,6.497986614704132
1963,3334,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.24949665,ISDB,UAINLAXRDPKCOO-JGPRNRPPSA-N,"InChI=1S/C12H21NO2/c1-8(2)12(14)15-11-6-9-4-5-10(7-11)13(9)3/h8-11H,4-7H2,1-3H3/t9-,10+,11-",CC(C)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C,C12H21NO2,,211.157228912,UAINLAXRDPKCOO,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Bruguiera sexangula,1039498.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Rhizophoraceae'],['Unknown'],['Bruguiera'],['Bruguiera sexangula'],4,3,6.497986614704132
1964,3334,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.24949665,ISDB,UAINLAXRDPKCOO-ZACCUICWSA-N,"InChI=1S/C12H21NO2/c1-8(2)12(14)15-11-6-9-4-5-10(7-11)13(9)3/h8-11H,4-7H2,1-3H3/t9-,10+,11?",CC(C)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C,C12H21NO2,,211.157228912,UAINLAXRDPKCOO,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum monogynum,324562.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum monogynum'],4,3,6.497986614704132
1965,3334,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.24949665,ISDB,UAINLAXRDPKCOO-URLYPYJESA-N,"InChI=1S/C12H21NO2/c1-8(2)12(14)15-11-6-9-4-5-10(7-11)13(9)3/h8-11H,4-7H2,1-3H3/t9-,10+,11+",CC(C)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)N2C,C12H21NO2,,211.157228912,UAINLAXRDPKCOO,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Hyoscyamus albus,648295.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Hyoscyameae'],['Hyoscyamus'],['Hyoscyamus albus'],4,3,6.497986614704132
1966,3334,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.24949665,ISDB,UAINLAXRDPKCOO-URLYPYJESA-N,"InChI=1S/C12H21NO2/c1-8(2)12(14)15-11-6-9-4-5-10(7-11)13(9)3/h8-11H,4-7H2,1-3H3/t9-,10+,11+",CC(C)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)N2C,C12H21NO2,,211.157228912,UAINLAXRDPKCOO,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Duboisia leichhardtii,810423.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Duboisia'],['Duboisia leichhardtii'],4,3,6.497986614704132
1967,3334,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.24949665,ISDB,UAINLAXRDPKCOO-UHFFFAOYSA-N,"InChI=1S/C12H21NO2/c1-8(2)12(14)15-11-6-9-4-5-10(7-11)13(9)3/h8-11H,4-7H2,1-3H3",CC(C)C(=O)OC1CC2CCC(C1)N2C,C12H21NO2,,211.157228912,UAINLAXRDPKCOO,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Duboisia myoporoides,810421.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Anthocercideae'],['Duboisia'],['Duboisia myoporoides'],4,3,6.497986614704132
1968,3334,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.24949665,ISDB,UAINLAXRDPKCOO-JGPRNRPPSA-N,"InChI=1S/C12H21NO2/c1-8(2)12(14)15-11-6-9-4-5-10(7-11)13(9)3/h8-11H,4-7H2,1-3H3/t9-,10+,11-",CC(C)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C,C12H21NO2,,211.157228912,UAINLAXRDPKCOO,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura inoxia,473815.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura inoxia'],4,3,6.497986614704132
1969,3334,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.24949665,ISDB,UAINLAXRDPKCOO-UHFFFAOYSA-N,"InChI=1S/C12H21NO2/c1-8(2)12(14)15-11-6-9-4-5-10(7-11)13(9)3/h8-11H,4-7H2,1-3H3",CC(C)C(=O)OC1CC2CCC(C1)N2C,C12H21NO2,,211.157228912,UAINLAXRDPKCOO,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura,655485.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Unknown'],4,3,6.497986614704132
1970,3334,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.24949665,ISDB,UAINLAXRDPKCOO-JGPRNRPPSA-N,"InChI=1S/C12H21NO2/c1-8(2)12(14)15-11-6-9-4-5-10(7-11)13(9)3/h8-11H,4-7H2,1-3H3/t9-,10+,11-",CC(C)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C,C12H21NO2,,211.157228912,UAINLAXRDPKCOO,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura innoxia,473815.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura inoxia'],4,3,6.497986614704132
1971,3332,-1,,,,0.0,MS1_match,DAMHTSCQIZTQEP-MNYNHIKTSA-N,"InChI=1S/C48H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)50-42-30-32-47-35-48(47)34-33-45(7)40(38(5)26-25-37(4)36(2)3)29-31-46(45,8)43(48)28-27-41(47)39(42)6/h10-11,13-14,16-17,36,38-43H,4,9,12,15,18-35H2,1-3,5-8H3/b11-10-,14-13-,17-16-/t38-,39+,40-,41+,42+,43+,45-,46+,47-,48+/m1/s1",C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C,C48H78O2,pos_1_minus1proton1calcium,686.6001817360001,DAMHTSCQIZTQEP,Terpenoids,Triterpenoids,Cycloartane triterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1972,3331,45,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_2MHCH3CN,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
1973,3329,-1,,,,0.0,MS1_match,IMOBSLOLPCWZKQ-ZETCQYMHSA-N,"InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1",CN(C)[C@@H](Cc1cnc[nH]1)C(=O)O,C8H13N3O2,pos_1_minus1proton1magnesium,183.100776656,IMOBSLOLPCWZKQ,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1974,3328,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,UTIRJVJBKWSIOX-ZTPIPZIISA-N,"InChI=1S/C18H34N2O13/c19-3-6(1-2-7(20)16(28)29)30-18-15(13(26)11(24)9(5-22)32-18)33-17-14(27)12(25)10(23)8(4-21)31-17/h6-15,17-18,21-27H,1-5,19-20H2,(H,28,29)/t6?,7-,8+,9+,10+,11-,12-,13-,14+,15+,17+,18+/m0/s1",NCC(CC[C@H](N)C(=O)O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C18H34N2O13,pos_2MCa,486.206089148,UTIRJVJBKWSIOX,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
1975,3327,-1,,,,0.30187032,ISDB,FYVQCLGZFXHEGL-UHFFFAOYSA-N,"InChI=1S/C12H22O5/c13-10(9-12(16)17)7-5-3-1-2-4-6-8-11(14)15/h10,13H,1-9H2,(H,14,15)(H,16,17)",O=C(O)CCCCCCCCC(O)CC(=O)O,C12H22O5,,246.146723804,FYVQCLGZFXHEGL,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Phaseolus vulgaris,825707.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Phaseolus'],['Phaseolus vulgaris'],4,0,5.207481265068054
1976,3326,19,Fatty acids,Sphingolipids,Sphingoid bases,0.0,MS1_match,ZRLAOEYZSKXGSL-RZRNQMRLSA-N,"InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC,C43H70O10,pos_1_1proton1ammonium,746.49689844,ZRLAOEYZSKXGSL,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
1977,3325,-1,,,,0.35803413,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,0,2.4321365356445312
1978,3325,-1,,,,0.35803413,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,0,2.4321365356445312
1979,3324,-1,,,,0.5602113,ISDB,SXGAGTVDWKQYCX-BQBZGAKWSA-N,"InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-9(15)6(11)2-3-8(13)14/h6-7H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1",CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C10H18N2O5S,,278.093642676,SXGAGTVDWKQYCX,Amino acids and Peptides,Small peptides,Dipeptides,Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,0,3.240845203399658
1980,3323,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
1981,3323,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
1982,3323,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1983,3323,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1984,3323,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
1985,3323,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
1986,3323,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1987,3323,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1988,3323,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
1989,3323,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
1990,3323,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
1991,3323,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
1992,3322,14,Fatty acids,Fatty acyls,Hydrocarbons,0.5327436,ISDB,MQFLXLMNOHHPTC-UHFFFAOYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3",C[S+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,,247.106456292,MQFLXLMNOHHPTC,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,8.130974292755127
1993,3322,14,Fatty acids,Fatty acyls,Hydrocarbons,0.5327436,ISDB,MQFLXLMNOHHPTC-HNNXBMFYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3/t15-/m0/s1",C[S@+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,,247.106456292,MQFLXLMNOHHPTC,,,,Arabis alpina,35933.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis alpina'],6,0,8.130974292755127
1994,3321,-1,,,,0.0,MS1_match,WHUUTDBJXJRKMK-VKHMYHEASA-N,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",N[C@@H](CCC(=O)O)C(=O)O,C5H9NO4,pos_1_1proton1methanol,147.053157768,WHUUTDBJXJRKMK,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0
1995,3318,-1,,,,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea purpurea,87526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea purpurea'],1,0,2.6304986476898193
1996,3318,-1,,,,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sintenense,5478628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sintenense'],1,0,2.6304986476898193
1997,3318,-1,,,,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,0,2.6304986476898193
1998,3318,-1,,,,0.40762466,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,0,2.6304986476898193
1999,3318,-1,,,,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper peepuloides,6031282.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper peepuloides'],1,0,2.6304986476898193
2000,3318,-1,,,,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,0,2.6304986476898193
2001,3318,-1,,,,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Leucocyclus formosus,616330.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Leucocyclus'],['Leucocyclus formosus'],1,0,2.6304986476898193
2002,3318,-1,,,,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper formosum,6030745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper formosum'],1,0,2.6304986476898193
2003,3318,-1,,,,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Anacyclus pyrethrum,531427.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Anacyclus'],['Anacyclus pyrethrum'],1,0,2.6304986476898193
2004,3318,-1,,,,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea pallida,608924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea pallida'],1,0,2.6304986476898193
2005,3318,-1,,,,0.40762466,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,0,2.6304986476898193
2006,3318,-1,,,,0.40762466,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,2.6304986476898193
2007,3318,-1,,,,0.40762466,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,0,2.6304986476898193
2008,3318,-1,,,,0.40762466,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea angustifolia,618371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea angustifolia'],1,0,2.6304986476898193
2009,3317,368,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,RBKMRGOHCLRTLZ-KHPPLWFESA-N,"InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11H,3-9,12-20H2,1-2H3/b11-10-",CCCCCCCC/C=C\CCCCCCCCCC(=O)OC,C21H40O2,pos_1_1proton1ethylamine,324.30283052,RBKMRGOHCLRTLZ,Fatty acids,Fatty esters,Wax monoesters,Pringlea antiscorbutica,224037.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thelypodieae'],['Pringlea'],['Pringlea antiscorbutica'],6,3,7.5
2010,3316,-1,,,,0.0,MS1_match,CRDNMYFJWFXOCH-BUHFOSPRSA-N,"InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13+",O=C1Nc2ccccc2/C1=C1\Nc2ccccc2C1=O,C16H10N2O2,pos_2MH,262.07422756,CRDNMYFJWFXOCH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2011,3316,-1,,,,0.0,MS1_match,JNLNPCNGMHKCKO-UHFFFAOYSA-N,"InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,18,20H",O=C1C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21,C16H10N2O2,pos_2MH,262.07422756,JNLNPCNGMHKCKO,Alkaloids,Tryptophan alkaloids,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2012,3316,-1,,,,0.0,MS1_match,COHYTHOBJLSHDF-UHFFFAOYSA-N,"InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H",O=C1C(=C2Nc3ccccc3C2=O)Nc2ccccc21,C16H10N2O2,pos_2MH,262.07422756,COHYTHOBJLSHDF,Alkaloids,Anthranilic acid alkaloids,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2013,3316,-1,,,,0.0,MS1_match,VBMISAYWIMDRCV-UHFFFAOYSA-N,"InChI=1S/C16H10N2O2/c19-15-13(9-5-1-3-7-11(9)17-15)14-10-6-2-4-8-12(10)18-16(14)20/h1-8,17,19H",O=C1N=c2ccccc2=C1c1c(O)[nH]c2ccccc12,C16H10N2O2,pos_2MH,262.07422756,VBMISAYWIMDRCV,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2014,3316,-1,,,,0.0,MS1_match,MLCPSWPIYHDOKG-BUHFOSPRSA-N,"InChI=1S/C16H10N2O2/c19-15-13(9-5-1-3-7-11(9)17-15)14-10-6-2-4-8-12(10)18-16(14)20/h1-8H,(H,17,19)(H,18,20)/b14-13+",O=C1Nc2ccccc2/C1=C1\C(=O)Nc2ccccc21,C16H10N2O2,pos_2MH,262.07422756,MLCPSWPIYHDOKG,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2015,3316,-1,,,,0.0,MS1_match,QQILFGKZUJYXGS-UHFFFAOYSA-N,"InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H",O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21,C16H10N2O2,pos_2MH,262.07422756,QQILFGKZUJYXGS,Alkaloids,Anthranilic acid alkaloids,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2016,3315,233,Carbohydrates,Saccharides,,0.0,MS1_match,AIVDIFJVLZSYIK-CWKFCGSDSA-N,"InChI=1S/C8H16O5/c1-10-5-4-13-8(9)7(12-3)6(5)11-2/h5-9H,4H2,1-3H3/t5-,6+,7-,8+/m1/s1",CO[C@@H]1[C@@H](OC)[C@H](OC)CO[C@@H]1O,C8H16O5,pos_2MHCH3CN,192.099773612,AIVDIFJVLZSYIK,Carbohydrates,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
2017,3314,19,Fatty acids,Sphingolipids,Sphingoid bases,0.65488696,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,6.1195478439331055
2018,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1acetonitrile,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2019,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,0,6.0
2020,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum pulchellum,3933312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum pulchellum'],6,0,6.0
2021,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum leptophyllum,3933187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum leptophyllum'],6,0,6.0
2022,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum repandum,629479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum repandum'],6,0,6.0
2023,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum inconspicuum,888060.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum inconspicuum'],6,0,6.0
2024,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
2025,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0
2026,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2027,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
2028,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
2029,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2030,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2031,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
2032,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2033,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1acetonitrile,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2034,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,0,6.0
2035,3313,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,0,6.0
2036,3312,-1,,,,0.33665362,ISDB,UNJGJWVJJMZDOT-VHSXEESVSA-N,"InChI=1S/C10H21NO/c1-2-5-10(12)8-9-6-3-4-7-11-9/h9-12H,2-8H2,1H3/t9-,10+/m0/s1",CCC[C@@H](O)C[C@@H]1CCCCN1,C10H21NO,,171.162314292,UNJGJWVJJMZDOT,Alkaloids,Pseudoalkaloids,Acetate-derived alkaloids,Andrachne aspera,448407.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Phyllanthaceae'],['Poranthereae'],['Andrachne'],['Andrachne aspera'],1,0,2.3466144800186157
2037,3311,123,Fatty acids,Glycerolipids,Dipeptides,0.0,MS1_match,DZTHIGRZJZPRDV-UHFFFAOYSA-N,"InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)",CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,C13H14N2O3,pos_2MHNH3,246.100442308,DZTHIGRZJZPRDV,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2038,3309,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2039,3309,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
2040,3309,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2041,3309,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
2042,3309,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
2043,3309,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1proton1ammonium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
2044,3307,45,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,ZQOOYCZQENFIMC-STQMWFEESA-N,"InChI=1S/C15H18N4O4/c16-12(5-9-1-3-11(20)4-2-9)14(21)19-13(15(22)23)6-10-7-17-8-18-10/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)/t12-,13-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,C15H18N4O4,pos_2MCH3CNNa,318.132805056,ZQOOYCZQENFIMC,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2045,3305,-1,,,,0.0,MS1_match,ASPNXCICLVYQCJ-UVLCOCDESA-N,"InChI=1S/C17H22N2O7/c1-24-11-6-9(7-13-18-4-5-19-13)2-3-10(11)25-17-16(23)15(22)14(21)12(8-20)26-17/h2-6,12,14-17,20-23H,7-8H2,1H3,(H,18,19)/t12-,14+,15+,16-,17-/m1/s1",COc1cc(Cc2ncc[nH]2)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C17H22N2O7,pos_2_1calcium,366.142701044,ASPNXCICLVYQCJ,Alkaloids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
2046,3304,49,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.48384804,ISDB,JILCEWWZTBBOFS-UHFFFAOYSA-N,"InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3",CNc1c(C)n(C)n(-c2ccccc2)c1=O,C12H15N3O,,217.1215121,JILCEWWZTBBOFS,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,0,2.935392141342163
2047,3300,-1,,,,0.0,MS1_match,FKBRNPNAUOXZMQ-QLCVYAKKSA-N,"InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H13NO6,pos_1_1proton1ethylamine,279.074287136,FKBRNPNAUOXZMQ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2048,3299,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1sodium,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2049,3298,132,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2050,3298,132,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2051,3298,132,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1proton,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
2052,3298,132,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
2053,3298,132,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
2054,3297,72,Fatty acids,Fatty esters,Wax monoesters,0.6955632,ISDB,UTUVIKZNQWNGIM-UHFFFAOYSA-N,"InChI=1S/C11H14O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3",CCOC(=O)C(C)c1ccccc1,C11H14O2,,178.099379688,UTUVIKZNQWNGIM,Fatty acids,Fatty esters,Wax monoesters,Artemisia ammaniana,115029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia dracunculus'],4,3,8.282252788543701
2055,3297,72,Fatty acids,Fatty esters,Wax monoesters,0.6955632,ISDB,UTUVIKZNQWNGIM-UHFFFAOYSA-N,"InChI=1S/C11H14O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3",CCOC(=O)C(C)c1ccccc1,C11H14O2,,178.099379688,UTUVIKZNQWNGIM,Fatty acids,Fatty esters,Wax monoesters,Artemisia sericea,297229.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia sericea'],4,3,8.282252788543701
2056,3295,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2057,3295,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2058,3295,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2059,3295,-1,,,,0.0,MS1_match,VAWYEUIPHLMNNF-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,VAWYEUIPHLMNNF,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2060,3295,-1,,,,0.0,MS1_match,QWIZNVHXZXRPDR-WSCXOGSTSA-N,"InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.1690349439998,QWIZNVHXZXRPDR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2061,3295,-1,,,,0.0,MS1_match,ODEHMIGXGLNAKK-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,ODEHMIGXGLNAKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2062,3293,-1,,,,0.47027758,ISDB,LZBXPXAOYQVZEC-UHFFFAOYSA-N,"InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3",CC(C)=CCCC(C)=CCCc1ccoc1,C15H22O,,218.167065324,LZBXPXAOYQVZEC,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Lasius fuliginosus,884932.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Formicidae'],['Lasiini'],['Lasius'],['Lasius fuliginosus'],4,0,5.881110310554504
2063,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
2064,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,PHEWILLIAJUBQE-IFGFCIQDSA-N,"InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14?,16-,18?,19?,22+/m0/s1",COc1cc(O)c2c(=O)c(O[C@H]3OC(CO)[C@H](O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,PHEWILLIAJUBQE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,2,7.0
2065,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,PHEWILLIAJUBQE-IFGFCIQDSA-N,"InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14?,16-,18?,19?,22+/m0/s1",COc1cc(O)c2c(=O)c(O[C@H]3OC(CO)[C@H](O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,PHEWILLIAJUBQE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,2,7.0
2066,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,YCUNOXSUHVGZRI-IBYIZXSESA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1",COc1cc(-c2oc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,YCUNOXSUHVGZRI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,2,7.0
2067,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,YCUNOXSUHVGZRI-IBYIZXSESA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1",COc1cc(-c2oc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,YCUNOXSUHVGZRI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,2,7.0
2068,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,2,7.0
2069,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
2070,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
2071,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,2,7.0
2072,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,2,7.0
2073,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,2,7.0
2074,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-BYXQHVMRSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18-,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,2,7.0
2075,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
2076,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,2,7.0
2077,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
2078,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
2079,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,2,7.0
2080,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,2,7.0
2081,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,2,7.0
2082,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,CQLRUIIRRZYHHS-BYXQHVMRSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18-,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton2acetonitrile,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,2,7.0
2083,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,XOXJWVANDYFNOK-QPZJUDHFSA-O,"InChI=1S/C52H54O25/c1-68-33-16-24(4-13-30(33)57)6-15-39(59)69-21-36-41(61)44(64)47(67)51(75-36)77-49-45(65)42(62)37(22-70-38(58)14-5-23-2-9-26(54)10-3-23)76-52(49)73-34-19-29-31(71-48(34)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)43(63)40(60)35(20-53)74-50/h2-19,35-37,40-47,49-53,60-67H,20-22H2,1H3,(H3-,54,55,56,57,58,59)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46+,47-,49+,50-,51+,52-/m1/s1",COc1cc(C=CC(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@H](OC4=Cc5c(cc(O)cc5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)OC4=C4C=CC(=O)C=C4)O[C@H](C[O+]=C(O)C=Cc4ccc(O)cc4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O,C52H55O25+,pos_2_2proton1acetonitrile,1079.3026936800902,XOXJWVANDYFNOK,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0
2084,3292,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,ZKQFCYOZUXCXSM-UHFFFAOYSA-O,"InChI=1S/C52H54O25/c1-67-33-15-24(16-34(68-2)41(33)61)6-14-39(59)76-48-40(60)30(57)21-70-51(48)77-49-45(65)43(63)37(22-69-38(58)13-5-23-3-9-26(54)10-4-23)75-52(49)73-35-19-29-31(71-47(35)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)44(64)42(62)36(20-53)74-50/h3-19,30,36-37,40,42-46,48-53,57,60,62-66H,20-22H2,1-2H3,(H3-,54,55,56,58,59,61)/p+1",COc1cc(C=CC(=O)OC2C(OC3C(OC4=Cc5c(cc(O)cc5OC5OC(CO)C(O)C(O)C5O)OC4=C4C=CC(=O)C=C4)OC(C[O+]=C(O)C=Cc4ccc(O)cc4)C(O)C3O)OCC(O)C2O)cc(OC)c1O,C52H55O25+,pos_2_2proton1acetonitrile,1079.30269368009,ZKQFCYOZUXCXSM,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,2,7.0
2085,3291,-1,,,,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1ethylamine,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2086,3291,-1,,,,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1ethylamine,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2087,3291,-1,,,,0.0,MS1_match,FELJDCNGZFDUNR-WDSKDSINSA-N,"InChI=1S/C8H14N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1",C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O,C8H14N2O3,pos_2MCH3CNNa,186.100442308,FELJDCNGZFDUNR,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2088,3289,29,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.6043469,ISDB,PYVRVRFVLRNJLY-MZMPXXGTSA-N,"InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1",CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C23H46NO7P,,479.301189442,PYVRVRFVLRNJLY,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,3,7.91738748550415
2089,3289,29,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.6043469,ISDB,PYVRVRFVLRNJLY-MZMPXXGTSA-N,"InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1",CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C23H46NO7P,,479.301189442,PYVRVRFVLRNJLY,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,3,7.91738748550415
2090,3288,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.20485659,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,6.319426357746124
2091,3286,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,2,7.0
2092,3286,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,2,7.0
2093,3286,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,7.0
2094,3286,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,7.0
2095,3286,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,7.0
2096,3286,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,7.0
2097,3286,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
2098,3286,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,2,7.0
2099,3286,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,2,7.0
2100,3286,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,7.0
2101,3286,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,7.0
2102,3286,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,7.0
2103,3286,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,7.0
2104,3286,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,C16H14O6,pos_1_1proton2acetonitrile,302.07903816799995,AIONOLUJZLIMTK,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
2105,3284,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2106,3284,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2107,3284,-1,,,,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MHNH3,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2108,3284,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
2109,3284,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
2110,3284,-1,,,,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1proton1acetonitrile,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2111,3282,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2112,3282,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
2113,3282,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2114,3282,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2115,3282,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2116,3282,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5
2117,3282,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2118,3282,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5
2119,3281,-1,,,,0.0,MS1_match,PCLHVGYGQYOJEF-UHFFFAOYSA-N,"InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,C28H46O3,pos_1_1proton1methanol,430.344695332,PCLHVGYGQYOJEF,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2120,3281,-1,,,,0.0,MS1_match,DYENWMUXSKPFLC-KBEVHYEMSA-N,"InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C29H50O4,pos_1_1proton,462.37091007999993,DYENWMUXSKPFLC,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2121,3281,-1,,,,0.0,MS1_match,DYENWMUXSKPFLC-KBEVHYEMSA-N,"InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C29H50O4,pos_1_1proton,462.37091007999993,DYENWMUXSKPFLC,Terpenoids,Steroids,Cholestane steroids,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
2122,3280,-1,,,,0.0,MS1_match,YWHLKYXPLRWGSE-UHFFFAOYSA-N,InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,CSSSC,C2H6S3,pos_1_1proton1ammonium,125.963163192,YWHLKYXPLRWGSE,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2123,3280,-1,,,,0.0,MS1_match,YWHLKYXPLRWGSE-UHFFFAOYSA-N,InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,CSSSC,C2H6S3,pos_1_1proton1ammonium,125.963163192,YWHLKYXPLRWGSE,,,,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2124,3280,-1,,,,0.0,MS1_match,YWHLKYXPLRWGSE-UHFFFAOYSA-N,InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,CSSSC,C2H6S3,pos_1_1proton1ammonium,125.963163192,YWHLKYXPLRWGSE,,,,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
2125,3280,-1,,,,0.0,MS1_match,YWHLKYXPLRWGSE-UHFFFAOYSA-N,InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,CSSSC,C2H6S3,pos_1_1proton1ammonium,125.963163192,YWHLKYXPLRWGSE,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2126,3280,-1,,,,0.0,MS1_match,YWHLKYXPLRWGSE-UHFFFAOYSA-N,InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,CSSSC,C2H6S3,pos_1_1proton1ammonium,125.963163192,YWHLKYXPLRWGSE,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2127,3279,267,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,NHZMQXZHNVQTQA-UHFFFAOYSA-N,"InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3",Cc1ncc(CO)c(CN)c1O,C8H12N2O2,pos_2MNa,168.089877624,NHZMQXZHNVQTQA,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2128,3278,-1,,,,0.6047724,ISDB,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.419089555740356
2129,3275,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,RGHNJXZEOKUKBD-MGCNEYSASA-N,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1",O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,C6H12O7,pos_1_1proton1ethylamine,196.058302724,RGHNJXZEOKUKBD,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2130,3275,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,XONDRGRALZTVKD-ZMIZWQJLSA-N,"InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1",O=C(O)[C@@](O)(CO)[C@H](O)[C@H](O)CO,C6H12O7,pos_1_1proton1ethylamine,196.058302724,XONDRGRALZTVKD,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2131,3275,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,XONDRGRALZTVKD-ZMIZWQJLSA-N,"InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1",O=C(O)[C@@](O)(CO)[C@H](O)[C@H](O)CO,C6H12O7,pos_1_1proton1ethylamine,196.058302724,XONDRGRALZTVKD,Carbohydrates,Saccharides,Monosaccharides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2132,3274,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_1_1proton,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2133,3274,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_1_1proton,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
2134,3267,-1,,,,0.27768138,ISDB,,,,,,,NWQKPXLMJDEMPK,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.1107255220413208
2135,3261,-1,,,,0.0,MS1_match,NHZMQXZHNVQTQA-UHFFFAOYSA-N,"InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3",Cc1ncc(CO)c(CN)c1O,C8H12N2O2,pos_2MCH3CNNa,168.089877624,NHZMQXZHNVQTQA,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2136,3259,621,Shikimates and Phenylpropanoids,Small peptides,Flavonols,0.0,MS1_match,SMUYXUGQUUKRGB-FGPATKDCSA-N,"InChI=1S/C14H22N5O8P/c1-7(4-20)2-3-15-11-8-12(17-5-16-11)19(6-18-8)13-9(21)10(22)14(26-13)27-28(23,24)25/h2,5-6,8-10,12-14,20-22H,3-4H2,1H3,(H,15,16,17)(H2,23,24,25)/b7-2-/t8-,9-,10+,12-,13-,14+/m0/s1",C/C(=C/CN=C1N=CN[C@@H]2[C@H]1N=CN2[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O)CO,C14H22N5O8P,pos_1_1proton1ethylamine,419.120599294,SMUYXUGQUUKRGB,Alkaloids,Pseudoalkaloids,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2137,3258,394,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,LCTONWCANYUPML-UHFFFAOYSA-N,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",CC(=O)C(=O)O,C3H4O3,pos_2MH,88.016043988,LCTONWCANYUPML,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2138,3258,394,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,LCTONWCANYUPML-UHFFFAOYSA-N,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",CC(=O)C(=O)O,C3H4O3,pos_2MH,88.016043988,LCTONWCANYUPML,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2139,3256,-1,,,,0.29007593,ISDB,GDIJBMMTVNJSNS-UHFFFAOYSA-N,"InChI=1S/C9H19NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h8,10H,2-7,9H2,1H3",C[S+]([O-])CCCCCCCC=N,C9H19NOS,,189.118735228,GDIJBMMTVNJSNS,,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,7.160303711891174
2140,3252,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.45958662,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,1,3.338346481323242
2141,3252,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.45958662,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,1,3.338346481323242
2142,3251,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
2143,3251,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,2,7.0
2144,3251,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
2145,3251,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,2,7.0
2146,3251,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
2147,3251,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,2,7.0
2148,3251,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
2149,3251,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,2,7.0
2150,3247,163,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.48202696,ISDB,PKCDBAJESFUNQJ-BUWFCSEKSA-N,"InChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h3,6-7,15-16,18H,1,4-5,8-14,17H2,2H3/b7-6+/t15-,16+/m0/s1",C=CCC/C=C/CCCCCCC[C@@H](O)[C@H](C)N,C16H31NO,,253.240564612,PKCDBAJESFUNQJ,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,1,4.428107857704163
2151,3244,26,Carbohydrates,Saccharides,Monosaccharides,0.4353966,ISDB,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.741586446762085
2152,3242,-1,,,,0.0,MS1_match,RSQSQJNRHICNNH-NFMPGMCNSA-N,"InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,RSQSQJNRHICNNH,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2153,3242,-1,,,,0.0,MS1_match,HHDWSDSMWJQURA-MTVNJVDJSA-N,"InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,HHDWSDSMWJQURA,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2154,3242,-1,,,,0.0,MS1_match,HHDWSDSMWJQURA-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)",C=C1CC23CC1CCC2C12CC(O)CC(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,HHDWSDSMWJQURA,Terpenoids,Diterpenoids,Gibberellins,Raphanus,359071.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Unknown'],6,0,6.0
2155,3242,-1,,,,0.0,MS1_match,HHDWSDSMWJQURA-MHKXYFPYSA-N,"InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,HHDWSDSMWJQURA,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2156,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
2157,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2158,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2159,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2160,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2161,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
2162,3242,-1,,,,0.0,MS1_match,HHDWSDSMWJQURA-MHKXYFPYSA-N,"InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,HHDWSDSMWJQURA,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2163,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2164,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2165,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2166,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2167,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2168,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
2169,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2170,3242,-1,,,,0.0,MS1_match,RSQSQJNRHICNNH-UHFFFAOYSA-N,"InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)",C=C1CC23CC1CCC2C12CCC(O)C(C)(C(=O)O1)C2C3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,RSQSQJNRHICNNH,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2171,3242,-1,,,,0.0,MS1_match,RSQSQJNRHICNNH-NFMPGMCNSA-N,"InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,RSQSQJNRHICNNH,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2172,3242,-1,,,,0.0,MS1_match,RSQSQJNRHICNNH-NFMPGMCNSA-N,"InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,RSQSQJNRHICNNH,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
2173,3242,-1,,,,0.0,MS1_match,OXFPYCSNYOFUCH-KQBHUUJHSA-N,"InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.1623738679999,OXFPYCSNYOFUCH,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
2174,3242,-1,,,,0.0,MS1_match,HHDWSDSMWJQURA-MHKXYFPYSA-N,"InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O5,pos_1_1sodium,332.162373868,HHDWSDSMWJQURA,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
2175,3241,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.22507797,ISDB,UKPKZMMTLNIPKR-UHFFFAOYSA-N,"InChI=1S/C9H18OS/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3",CCCCCCCC(=O)SC,C9H18OS,,174.107836196,UKPKZMMTLNIPKR,Fatty acids,Fatty acyls,Fatty alcohols,Durio zibethinus,236622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Malvaceae'],['Unknown'],['Durio'],['Durio zibethinus'],4,1,5.400311887264252
2176,3240,-1,,,,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MH,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2177,3240,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2178,3240,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2179,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2180,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2181,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
2182,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
2183,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0
2184,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
2185,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
2186,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2187,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
2188,3239,-1,,,,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_1_1sodium1acetonitrile,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
2189,3239,-1,,,,0.0,MS1_match,LIOOJQZRNLJKMU-HHMSBIESSA-N,"InChI=1S/C15H20O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,6,11-21H,5,7H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H20O8,pos_1_1proton1ethylamine,328.1158176,LIOOJQZRNLJKMU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2190,3237,-1,,,,0.0,MS1_match,NVVRMRVCLWOKDH-UHFFFAOYSA-N,"InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3",COc1cc(C(O)C(CO)Oc2c(OC)cc(C(O)C(O)CO)cc2OC)ccc1O,C21H28O10,pos_1_1sodium,440.1682470959999,NVVRMRVCLWOKDH,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2191,3236,-1,,,,0.21016555,ISDB,RLGBUTVIBWFTRW-IIEYBPOLSA-N,"InChI=1S/C27H36O3/c1-24(2)20-11-13-27-12-10-18(26(4,30)16-27)14-21(27)25(20,3)15-19(23(24)29)22(28)17-8-6-5-7-9-17/h5-10,12,18-22,28,30H,11,13-16H2,1-4H3/t18-,19+,20+,21-,22+,25+,26-,27+/m0/s1",CC1(C)C(=O)[C@@H]([C@H](O)c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3,C27H36O3,,408.266445012,RLGBUTVIBWFTRW,Terpenoids,Diterpenoids,Atisane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,0,4.840662181377411
2192,3234,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1sodium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2193,3234,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1sodium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2194,3232,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.21979354,ISDB,YFMFSKHARZNAFM-BSPAPZMXSA-N,"InChI=1S/C15H14O6/c1-8(16)14-11-7-9(3-6-13(17)18)21-15(19)10(11)4-5-12(14)20-2/h3-6,9H,7H2,1-2H3,(H,17,18)/b6-3+/t9-/m1/s1",COc1ccc2c(c1C(C)=O)C[C@@H](/C=C/C(=O)O)OC2=O,C15H14O6,,290.079038168,YFMFSKHARZNAFM,,,,Annulohypoxylon squamulosum,767579.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Xylariales'],['Xylariaceae'],['Unknown'],['Annulohypoxylon'],['Annulohypoxylon squamulosum'],1,0,1.8791741728782654
2195,3231,213,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.34402838,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,8.876113533973694
2196,3231,213,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.34402838,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,8.876113533973694
2197,3231,213,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.34402838,ISDB,PMOWTIHVNWZYFI-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.876113533973694
2198,3231,213,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.34402838,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,8.876113533973694
2199,3230,227,Terpenoids,Phenolic acids (C6-C1),Thujopsane sesquiterpenoids,0.0,MS1_match,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1proton1methanol,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2200,3230,227,Terpenoids,Phenolic acids (C6-C1),Thujopsane sesquiterpenoids,0.0,MS1_match,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1proton1methanol,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
2201,3230,227,Terpenoids,Phenolic acids (C6-C1),Thujopsane sesquiterpenoids,0.0,MS1_match,RFMWHKQIFOKKGC-UHFFFAOYSA-N,"InChI=1S/C8H15NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-6,8H2,1H3",CSCCCCCCC#[N+][O-],C8H15NOS,pos_1_1proton1isopropanol,173.0874351,RFMWHKQIFOKKGC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2202,3230,227,Terpenoids,Phenolic acids (C6-C1),Thujopsane sesquiterpenoids,0.0,MS1_match,MVGLREOVTAENKK-NSHDSACASA-N,"InChI=1S/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCCC#N,C8H15NOS,pos_1_1proton1isopropanol,173.0874351,MVGLREOVTAENKK,,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,6.0
2203,3230,227,Terpenoids,Phenolic acids (C6-C1),Thujopsane sesquiterpenoids,0.0,MS1_match,XVGBKWQWYRNGDG-UHFFFAOYSA-N,"InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)",CSCCCCCCCCC(N)C(=O)O,C11H23NO2S,pos_1_1proton,233.144949976,XVGBKWQWYRNGDG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2204,3229,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.23108084,ISDB,UKPKZMMTLNIPKR-UHFFFAOYSA-N,"InChI=1S/C9H18OS/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3",CCCCCCCC(=O)SC,C9H18OS,,174.107836196,UKPKZMMTLNIPKR,Fatty acids,Fatty acyls,Fatty alcohols,Durio zibethinus,236622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Malvaceae'],['Unknown'],['Durio'],['Durio zibethinus'],4,1,5.424323379993439
2205,3222,218,Amino acids and Peptides,Small peptides,Aminoacids,0.8140049,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.756019592285156
2206,3222,218,Amino acids and Peptides,Small peptides,Aminoacids,0.8140049,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,8.756019592285156
2207,3222,218,Amino acids and Peptides,Small peptides,Aminoacids,0.8140049,ISDB,YDGMGEXADBMOMJ-UHFFFAOYSA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)",CN(C)C(=N)NCCCC(N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Vicia faba,539544.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Vicia'],['Vicia faba'],4,3,8.756019592285156
2208,3220,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,UGAGPNKCDRTDHP-UHFFFAOYSA-N,"InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)",O=C(O)CCCCCCCCCCCCCCCO,C16H32O3,pos_1_1proton1ammonium,272.235144884,UGAGPNKCDRTDHP,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2209,3220,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,JYZJYKOZGGEXSX-UHFFFAOYSA-N,"InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)",CCCCCCCCCCCCC(O)C(=O)O,C14H28O3,pos_1_1proton1ethylamine,244.203844756,JYZJYKOZGGEXSX,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2210,3218,284,Alkaloids,,,0.0,MS1_match,OWCQOVSUTZNRQI-UHFFFAOYSA-N,"InChI=1S/C20H23N2/c1-16-17(2)22(15-20-12-8-5-9-13-20)18(3)21(16)14-19-10-6-4-7-11-19/h4-13H,14-15H2,1-3H3/q+1",Cc1c(C)[n+](Cc2ccccc2)c(C)n1Cc1ccccc1,C20H23N2+,pos_1_1proton1dmso,291.18557515609,OWCQOVSUTZNRQI,Alkaloids,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5
2211,3217,300,Terpenoids,Steroids,Androstane steroids,0.27589923,ISDB,VODVRLMPRRXINS-HFVCXBPMSA-N,"InChI=1S/C22H28O3/c1-13(25-4)20-19(24)12-18-16-6-5-14-11-15(23)7-9-21(14,2)17(16)8-10-22(18,20)3/h7,9,11,16-18H,5-6,8,10,12H2,1-4H3/b20-13-/t16-,17+,18+,21+,22+/m1/s1",CO/C(C)=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,C22H28O3,,340.203844756,VODVRLMPRRXINS,Terpenoids,Steroids,Androstane steroids,Commiphora wightii,968492.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Burseraceae'],['Unknown'],['Commiphora'],['Commiphora wightii'],4,3,6.603596925735474
2212,3216,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,VYKLRWGPNUVKNC-IRIVYCKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1",CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
2213,3216,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,VYKLRWGPNUVKNC-HNSJSBKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
2214,3216,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,KPQMCAKZRXOZLB-ZOLRFCATSA-N,"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O,C13H20O3,pos_2MFe,224.1412445,KPQMCAKZRXOZLB,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0
2215,3214,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,TYCLBPSZSGTWCX-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-17-5-4-15(13-20-23-8-9-24-20)11-18(17)26-16-3-1-2-14(10-16)12-19-21-6-7-22-19/h1-11,25H,12-13H2,(H,21,22)(H,23,24)",Oc1ccc(Cc2ncc[nH]2)cc1Oc1cccc(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,TYCLBPSZSGTWCX,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
2216,3214,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,KDBJPLXCURQBOE-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-16-4-5-18(15(12-16)13-20-23-8-9-24-20)26-17-3-1-2-14(10-17)11-19-21-6-7-22-19/h1-10,12,25H,11,13H2,(H,21,22)(H,23,24)",Oc1ccc(Oc2cccc(Cc3ncc[nH]3)c2)c(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,KDBJPLXCURQBOE,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
2217,3214,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,RQNSAUQJLRAUMV-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-17-6-2-4-15(13-19-23-9-10-24-19)20(17)26-16-5-1-3-14(11-16)12-18-21-7-8-22-18/h1-11,25H,12-13H2,(H,21,22)(H,23,24)",Oc1cccc(Cc2ncc[nH]2)c1Oc1cccc(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,RQNSAUQJLRAUMV,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
2218,3214,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,XQANLWORMFUCPG-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-15-2-3-16(14(11-15)12-20-23-7-8-24-20)17-9-13(1-4-18(17)26)10-19-21-5-6-22-19/h1-9,11,25-26H,10,12H2,(H,21,22)(H,23,24)",Oc1ccc(-c2cc(Cc3ncc[nH]3)ccc2O)c(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,XQANLWORMFUCPG,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
2219,3206,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.72605646,ISDB,HXYVTAGFYLMHSO-UHFFFAOYSA-N,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)",CCCCCCCCCCCCCCCC(=O)NCCO,C18H37NO2,,299.282429424,HXYVTAGFYLMHSO,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,10.404225826263428
2220,3203,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,GYOZYWVXFNDGLU-XLPZGREQSA-N,"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,C10H15N2O8P,pos_1_1proton,322.05660207,GYOZYWVXFNDGLU,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2221,3202,429,Terpenoids,Sesquiterpenoids,Limonoids,0.23210286,ISDB,FMTQGRCNHLUNDD-SNDRTCFLSA-N,"InChI=1S/C25H28O10/c1-7-16-21(29)34-23(6)11-18(32-19(27)13(2)12-31-15(4)26)25-14(3)20(28)33-17(25)10-22(5,30)8-9-24(16,23)35-25/h7,10,18,30H,2-3,8-9,11-12H2,1,4-6H3/b16-7+,17-10+/t18-,22+,23+,24+,25+/m0/s1",C=C(COC(C)=O)C(=O)O[C@H]1C[C@@]2(C)OC(=O)/C(=C\C)[C@]23CC[C@@](C)(O)/C=C2/OC(=O)C(=C)[C@@]21O3,C25H28O10,,488.168247096,FMTQGRCNHLUNDD,Terpenoids,Sesquiterpenoids,Germacrane sesquiterpenoids,Hoffmannanthus abbotianus,775696.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Vernonieae'],['Vernonia'],['Vernonia brachycalyx'],4,2,5.928411424160004
2222,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2223,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2224,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-VMJMUREYSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17+,18+,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Pachyphragma macrophyllum,910622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Pachyphragma'],['Pachyphragma macrophyllum'],6,3,7.5
2225,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2226,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
2227,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2228,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2229,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-VMJMUREYSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17+,18+,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Pachyphragma macrophyllum,910622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Pachyphragma'],['Pachyphragma macrophyllum'],6,3,7.5
2230,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2231,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
2232,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2233,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,LKZDFKLGDGSGEO-UJECXLDQSA-N,"InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,LKZDFKLGDGSGEO,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2234,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,LKZDFKLGDGSGEO-UJECXLDQSA-N,"InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,LKZDFKLGDGSGEO,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2235,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,LKZDFKLGDGSGEO-UJECXLDQSA-N,"InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,LKZDFKLGDGSGEO,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2236,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,FYBMGZSDYDNBFX-YLOQOVPCSA-N,"InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15-,17+,18-,20+,21+,22+,25-,26+,27+/m1/s1",C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,FYBMGZSDYDNBFX,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia linearifolia,560657.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia linearifolia'],6,3,7.5
2237,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,FYBMGZSDYDNBFX-YLOQOVPCSA-N,"InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15-,17+,18-,20+,21+,22+,25-,26+,27+/m1/s1",C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,FYBMGZSDYDNBFX,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia linearifolia,560657.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia linearifolia'],6,3,7.5
2238,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OTUCXMIQUNROBJ-JFNZIVIESA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,OTUCXMIQUNROBJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5
2239,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,OTUCXMIQUNROBJ-JFNZIVIESA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,OTUCXMIQUNROBJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2240,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,MCTZMXCUYPDYNE-AHHFARBASA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27+/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,MCTZMXCUYPDYNE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2241,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5
2242,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5
2243,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,3,7.5
2244,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5
2245,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2246,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5
2247,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,7.5
2248,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,3,7.5
2249,3201,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5
2250,3200,-1,,,,0.0,MS1_match,YCCMTCQQDULIFE-UHFFFAOYSA-N,"InChI=1S/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8)",NC1CCCNC1=O,C5H10N2O,pos_2MCH3CNNa,114.07931294,YCCMTCQQDULIFE,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2251,3199,462,Amino acids and Peptides,Small peptides,Hydroxy fatty acids,0.55317986,ISDB,,,,,,,ZHVSXWCIYWYBQP,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.212719440460205
2252,3194,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,LWZACZCRAUQSLH-UHFFFAOYSA-N,"InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3",CC1(C)C=Cc2cc(-c3coc4cc(O)cc(O)c4c3=O)cc(O)c2O1,C20H16O6,pos_1_1proton2acetonitrile,352.094688232,LWZACZCRAUQSLH,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2253,3192,19,Fatty acids,Sphingolipids,Sphingoid bases,0.0,MS1_match,CQKNELOTFUSOTP-HMTIOLNVSA-N,"InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+/t16-,17+,18-/m0/s1",CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H](N)CO,C18H37NO3,pos_2MCa,315.277344044,CQKNELOTFUSOTP,Fatty acids,Sphingolipids,Sphingoid bases,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2254,3191,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2255,3191,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
2256,3191,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2257,3191,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2258,3191,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2259,3191,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5
2260,3191,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2261,3191,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5
2262,3190,462,Amino acids and Peptides,Small peptides,Hydroxy fatty acids,0.0,MS1_match,OWNLLILEAVFEFO-UHFFFAOYSA-N,"InChI=1S/C17H34O4/c1-21-17(20)14-10-5-3-2-4-8-12-16(19)13-9-6-7-11-15-18/h16,18-19H,2-15H2,1H3",COC(=O)CCCCCCCCC(O)CCCCCCO,C17H34O4,pos_1_1proton2acetonitrile,302.245709568,OWNLLILEAVFEFO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2263,3187,-1,,,,0.39799476,ISDB,,,,,,,ZDBLXLQFRZTIIU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.5919790267944336
2264,3186,45,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,HWMGTNOVUDIKRE-UWVGGRQHSA-N,"InChI=1S/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C13H16N2O5,pos_2MCH3CNNa,280.105921612,HWMGTNOVUDIKRE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2265,3185,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,TYCLBPSZSGTWCX-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-17-5-4-15(13-20-23-8-9-24-20)11-18(17)26-16-3-1-2-14(10-16)12-19-21-6-7-22-19/h1-11,25H,12-13H2,(H,21,22)(H,23,24)",Oc1ccc(Cc2ncc[nH]2)cc1Oc1cccc(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,TYCLBPSZSGTWCX,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
2266,3185,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,KDBJPLXCURQBOE-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-16-4-5-18(15(12-16)13-20-23-8-9-24-20)26-17-3-1-2-14(10-17)11-19-21-6-7-22-19/h1-10,12,25H,11,13H2,(H,21,22)(H,23,24)",Oc1ccc(Oc2cccc(Cc3ncc[nH]3)c2)c(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,KDBJPLXCURQBOE,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
2267,3185,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,RQNSAUQJLRAUMV-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-17-6-2-4-15(13-19-23-9-10-24-19)20(17)26-16-5-1-3-14(11-16)12-18-21-7-8-22-18/h1-11,25H,12-13H2,(H,21,22)(H,23,24)",Oc1cccc(Cc2ncc[nH]2)c1Oc1cccc(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,RQNSAUQJLRAUMV,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
2268,3185,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,XQANLWORMFUCPG-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-15-2-3-16(14(11-15)12-20-23-7-8-24-20)17-9-13(1-4-18(17)26)10-19-21-5-6-22-19/h1-9,11,25-26H,10,12H2,(H,21,22)(H,23,24)",Oc1ccc(-c2cc(Cc3ncc[nH]3)ccc2O)c(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,XQANLWORMFUCPG,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
2269,3182,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.7148887,ISDB,WKQNRCYKYCKESD-YVHLTTHBSA-N,"InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H48NO7P,,517.316839506,WKQNRCYKYCKESD,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.359554767608643
2270,3180,427,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,ZGNBLKBZJBJFDG-UHFFFAOYSA-N,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)",C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O,C10H17NO6,pos_1_1proton,247.105587264,ZGNBLKBZJBJFDG,Fatty acids,Fatty esters,Fatty acyl carnitines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2271,3179,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.71920455,ISDB,UATOAILWGVYRQS-HHHXNRCGSA-N,"InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/t27-/m1/s1",CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C28H58NO7P,,551.395089826,UATOAILWGVYRQS,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,3,8.376818180084229
2272,3179,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.71920455,ISDB,UATOAILWGVYRQS-HHHXNRCGSA-N,"InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/t27-/m1/s1",CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C28H58NO7P,,551.395089826,UATOAILWGVYRQS,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,3,8.376818180084229
2273,3176,-1,,,,0.0,MS1_match,OONXYOAWMIVMCI-UHFFFAOYSA-N,"InChI=1S/C20H38O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h11,14,19,21H,2-10,12-13,15-18H2,1H3,(H,22,23)",CCCCCCC(O)CC=CCCCCCCCCCC(=O)O,C20H38O3,pos_1_1proton2acetonitrile,326.282095076,OONXYOAWMIVMCI,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Physaria fendleri,638924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Physaria'],['Physaria fendleri'],6,0,6.0
2274,3175,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.8597284,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,3,10.938913583755493
2275,3175,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.8597284,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,10.938913583755493
2276,3175,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.8597284,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,10.938913583755493
2277,3175,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.8597284,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,10.938913583755493
2278,3175,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.8597284,ISDB,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.938913583755493
2279,3174,380,Fatty acids,Docosanoids,N-acyl amines,0.26585218,ISDB,DBUTWWBBBQFAJO-GVJFXGEUSA-N,"InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h3-5,7-8,10-11,14-15,17-18,20H,1,6,9,12-13,16,19H2,2H3/b5-4-,8-7-,11-10-,15-14+/t17-,18-/m0/s1",C=C/C=C\C/C=C\C/C=C\CC/C=C/C[C@H](O)[C@H](C)N,C18H29NO,,275.224914548,DBUTWWBBBQFAJO,Fatty acids,Docosanoids,,Pseudodistoma crucigaster,103242.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma crucigaster'],2,2,4.063408732414246
2280,3172,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.39997786,ISDB,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.599911451339722
2281,3172,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.39997786,ISDB,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,7.599911451339722
2282,3171,368,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,QYDYPVFESGNLHU-KHPPLWFESA-N,"InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-",CCCCCCCC/C=C\CCCCCCCC(=O)OC,C19H36O2,pos_1_1proton1ammonium,296.271530392,QYDYPVFESGNLHU,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
2283,3170,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,FERSMFQBWVBKQK-CXTTVELOSA-N,"InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1",CC(C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,C16H27NO11,pos_1_1proton,409.1584106839998,FERSMFQBWVBKQK,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2284,3169,486,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.735082,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,10.440327882766724
2285,3169,486,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.735082,ISDB,DTOSIQBPPRVQHS-PDBXOOCHSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.440327882766724
2286,3169,486,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.735082,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,10.440327882766724
2287,3169,486,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.735082,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,3,10.440327882766724
2288,3169,486,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.735082,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,10.440327882766724
2289,3169,486,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.735082,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,10.440327882766724
2290,3169,486,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.735082,ISDB,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,10.440327882766724
2291,3169,486,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.735082,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,10.440327882766724
2292,3169,486,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.735082,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,10.440327882766724
2293,3169,486,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.735082,ISDB,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,10.440327882766724
2294,3168,-1,,,,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2295,3168,-1,,,,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,0,6.0
2296,3168,-1,,,,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2297,3168,-1,,,,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
2298,3168,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2299,3168,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2300,3165,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.0,MS1_match,FYSSBMZUBSBFJL-UHFFFAOYSA-N,"InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)",CCCCCCCC(O)CC(=O)O,C10H20O3,pos_1_1proton1acetonitrile,188.1412445,FYSSBMZUBSBFJL,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2301,3163,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton2acetonitrile,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
2302,3163,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton2acetonitrile,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5
2303,3163,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton2acetonitrile,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
2304,3163,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton2acetonitrile,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
2305,3163,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton2acetonitrile,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,1,6.5
2306,3163,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton2acetonitrile,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,1,6.5
2307,3163,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton2acetonitrile,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
2308,3161,-1,,,,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_1_minus1proton1iron,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
2309,3161,-1,,,,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_1_minus1proton1iron,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
2310,3161,-1,,,,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_1_minus1proton1iron,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
2311,3161,-1,,,,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_1_minus1proton1iron,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0
2312,3160,-1,,,,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_1_1proton,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2313,3160,-1,,,,0.0,MS1_match,SRSPQXBFDCGXIZ-JTQLQIEISA-N,"InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1",N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)O,C12H17N3O4,pos_1_1sodium1acetonitrile,267.121906024,SRSPQXBFDCGXIZ,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2314,3157,880,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1isopropanol,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2315,3157,880,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1isopropanol,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2316,3156,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2317,3156,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2318,3156,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
2319,3156,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2320,3156,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2321,3155,-1,,,,0.0,MS1_match,VYKLRWGPNUVKNC-IRIVYCKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1",CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_1_1proton1ammonium,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2322,3155,-1,,,,0.0,MS1_match,VYKLRWGPNUVKNC-HNSJSBKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_1_1proton1ammonium,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2323,3155,-1,,,,0.0,MS1_match,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,pos_1_1proton1ammonium,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2324,3155,-1,,,,0.0,MS1_match,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,pos_1_1proton1ammonium,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2325,3155,-1,,,,0.0,MS1_match,KPQMCAKZRXOZLB-ZOLRFCATSA-N,"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O,C13H20O3,pos_1_1proton1ammonium,224.1412445,KPQMCAKZRXOZLB,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2326,3155,-1,,,,0.0,MS1_match,XEVQXKKKAVVSMW-WRWORJQWSA-N,"InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11+/m0/s1",CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12,C11H16O3,pos_1_1proton1ethylamine,196.109944372,XEVQXKKKAVVSMW,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
2327,3151,-1,,,,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1sodium,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2328,3150,331,Alkaloids,Pseudoalkaloids,pteridine alkaloids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2329,3150,331,Alkaloids,Pseudoalkaloids,pteridine alkaloids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2330,3150,331,Alkaloids,Pseudoalkaloids,pteridine alkaloids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2331,3150,331,Alkaloids,Pseudoalkaloids,pteridine alkaloids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2332,3149,-1,,,,0.0,MS1_match,QUTYKIXIUDQOLK-PRJMDXOYSA-N,"InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1",C=C(O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)C(=O)O,C10H13O10P,pos_1_1proton2acetonitrile,324.024633246,QUTYKIXIUDQOLK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2333,3148,296,Carbohydrates,,,0.0,MS1_match,AWUCVROLDVIAJX-UHFFFAOYSA-N,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",O=P(O)(O)OCC(O)CO,C3H9O6P,pos_1_1proton1isopropanol,172.013674638,AWUCVROLDVIAJX,Carbohydrates,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
2334,3146,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,GUAFOGOEJLSQBT-UHFFFAOYSA-N,"InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3",COc1cc2ccc(=O)oc2cc1OC,C11H10O4,pos_1_1proton,206.0579088,GUAFOGOEJLSQBT,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2335,3142,-1,,,,0.0,MS1_match,DFFPNQTWISHGLR-KMQVYCQZSA-N,"InChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)7-10(15(25)18(19,4)28-19)26-16-14(24)13(23)12(22)11(8-20)27-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/t10-,11+,12+,13-,14+,15-,16+,18-,19+/m0/s1",CC(=O)C=C[C@]12O[C@@]1(C)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O9,pos_1_1proton1ammonium,402.18898254,DFFPNQTWISHGLR,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2336,3139,433,Terpenoids,Steroids,Cholestane steroids,0.2052738,ISDB,FHSVMYDBGPVTTJ-UHFFFAOYSA-N,"InChI=1S/C27H48O3/c1-16(2)14-24(29)25(30)17(3)21-8-9-22-20-7-6-18-15-19(28)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-25,28-30H,6-15H2,1-5H3",CC(C)CC(O)C(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,C27H48O3,,420.360345396,FHSVMYDBGPVTTJ,Terpenoids,Steroids,Cholestane steroids,Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,3,6.32109522819519
2337,3138,-1,,,,0.0,MS1_match,YHHSONZFOIEMCP-UHFFFAOYSA-O,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",C[N+](C)(C)CCOP(=O)(O)O,C5H15NO4P+,pos_1_1proton,184.07332101009,YHHSONZFOIEMCP,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2338,3138,-1,,,,0.0,MS1_match,YMDXZJFXQJVXBF-STHAYSLISA-N,"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1",C[C@@H]1O[C@@H]1P(=O)(O)O,C3H7O4P,pos_1_1proton1ethylamine,138.008195334,YMDXZJFXQJVXBF,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2339,3133,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2340,3133,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2341,3133,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
2342,3133,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
2343,3133,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2344,3133,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2345,3133,-1,,,,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_2MHNH3,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
2346,3133,-1,,,,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_2MHNH3,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
2347,3132,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2_2proton1acetonitrile,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2348,3132,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2_2proton1acetonitrile,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
2349,3132,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2_2proton1acetonitrile,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
2350,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5
2351,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5
2352,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2353,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
2354,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2355,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
2356,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2357,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2358,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2359,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2360,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
2361,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa islandica,720862.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa islandica'],6,3,7.5
2362,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa dubia,5336135.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa dubia'],6,3,7.5
2363,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
2364,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,3,7.5
2365,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5
2366,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,3,7.5
2367,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,3,7.5
2368,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,3,7.5
2369,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,3,7.5
2370,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,3,7.5
2371,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2372,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5
2373,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
2374,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,3,7.5
2375,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2376,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
2377,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5
2378,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
2379,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2380,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
2381,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5
2382,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
2383,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2384,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5
2385,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5
2386,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2387,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
2388,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2389,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
2390,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2391,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2392,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2393,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2394,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
2395,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa islandica,720862.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa islandica'],6,3,7.5
2396,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa dubia,5336135.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa dubia'],6,3,7.5
2397,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
2398,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,3,7.5
2399,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5
2400,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,3,7.5
2401,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,3,7.5
2402,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,3,7.5
2403,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,3,7.5
2404,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,3,7.5
2405,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2406,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5
2407,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
2408,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,3,7.5
2409,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2410,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
2411,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5
2412,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
2413,3131,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5
2414,3129,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_minus1proton1calcium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2415,3129,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_minus1proton1calcium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2416,3129,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2417,3129,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2418,3129,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_minus1proton1calcium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2419,3129,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_minus1proton1calcium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2420,3129,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2421,3129,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2422,3129,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2423,3129,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2424,3129,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2425,3129,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_minus1proton1calcium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2426,3127,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1potassium,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2427,3127,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1potassium,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2428,3127,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,UQCOPGRRWQCCFR-BFMVXSJESA-N,"InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-13(22)8-12(14)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1",O=C(OCc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,C20H22O9,pos_1_1sodium,406.1263822839998,UQCOPGRRWQCCFR,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
2429,3127,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,ILBVZOLLNJGGNA-VGVAUQSOSA-N,"InChI=1S/C40H44O18/c1-52-23-14-20-12-19(18-5-7-21(8-6-18)55-28(44)9-4-17-10-24(53-2)31(45)25(11-17)54-3)13-22(43)29(20)34(48)30(23)38-39(36(50)33(47)26(15-41)56-38)58-40-37(51)35(49)32(46)27(16-42)57-40/h4-11,13-14,26-27,32-33,35-42,45-51H,12,15-16H2,1-3H3/b9-4+/t26-,27-,32-,33-,35+,36+,37-,38+,39-,40+/m1/s1",COc1cc(/C=C/C(=O)Oc2ccc(C3=CC(=O)c4c(cc(OC)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4O)C3)cc2)cc(OC)c1O,C40H44O18,pos_2_2sodium,812.252764568,ILBVZOLLNJGGNA,Shikimates and Phenylpropanoids,,,Eutrema salsugineum,711300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema salsugineum'],6,0,6.0
2430,3125,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2431,3125,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2432,3125,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2433,3125,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2434,3125,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
2435,3125,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2436,3125,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2437,3125,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
2438,3125,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2439,3125,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
2440,3125,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2441,3125,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
2442,3125,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2443,3125,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2444,3125,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2445,3125,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2446,3125,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2447,3125,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2448,3124,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,PHOQVHQSTUBQQK-SQOUGZDYSA-N,"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C6H10O6,pos_1_1proton1isopropanol,178.04773804,PHOQVHQSTUBQQK,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2449,3119,45,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,QJTSRUOQQNGNIN-BHKGFAFJSA-N,"InChI=1S/C26H30O12/c1-34-18-8-12(3-5-16(18)28)7-14-15(11-36-25(14)33)21(29)13-4-6-17(19(9-13)35-2)37-26-24(32)23(31)22(30)20(10-27)38-26/h3-6,8-9,14-15,20,22-24,26-28,30-32H,7,10-11H2,1-2H3/t14-,15+,20-,22-,23+,24-,26-/m1/s1",COc1cc(C[C@H]2C(=O)OC[C@@H]2C(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,C26H30O12,pos_2MCa,534.1737263999999,QJTSRUOQQNGNIN,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,1,6.5
2450,3117,-1,,,,0.0,MS1_match,NLKUJNGEGZDXGO-XVKPBYJWSA-N,"InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1",C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,C12H16N2O4,pos_1_1proton1acetonitrile,252.111006992,NLKUJNGEGZDXGO,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2451,3117,-1,,,,0.0,MS1_match,PPQRSMGDOHLTBE-UWVGGRQHSA-N,"InChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1",N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,C12H16N2O4,pos_1_1proton1acetonitrile,252.111006992,PPQRSMGDOHLTBE,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2452,3117,-1,,,,0.0,MS1_match,RDIUANJNBVLRJZ-JTQLQIEISA-N,"InChI=1S/C12H16N2O4/c13-10(12(17)18)5-6-11(16)14-7-8-1-3-9(15)4-2-8/h1-4,10,15H,5-7,13H2,(H,14,16)(H,17,18)/t10-/m0/s1",N[C@@H](CCC(=O)NCc1ccc(O)cc1)C(=O)O,C12H16N2O4,pos_1_1proton1acetonitrile,252.111006992,RDIUANJNBVLRJZ,Amino acids and Peptides,Small peptides,Aminoacids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
2453,3117,-1,,,,0.0,MS1_match,LFUCRBSGQMAKCO-UHFFFAOYSA-N,"InChI=1S/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)",O=C(O)CNC(=O)Cc1c[nH]c2ccc(O)cc12,C12H12N2O4,pos_1_1proton1ethylamine,248.079706864,LFUCRBSGQMAKCO,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2454,3117,-1,,,,0.0,MS1_match,DHAZBDGJARVKIF-UHFFFAOYSA-N,"InChI=1S/C30H44O10/c1-27-6-3-21-22(30(27,37)9-5-20(27)17-10-25(34)39-14-17)4-8-29(36)12-18(2-7-28(21,29)16-32)40-19-11-23(33)26(35)24(13-31)38-15-19/h10,16,18-24,26,31,33,35-37H,2-9,11-15H2,1H3",CC12CCC3C(CCC4(O)CC(OC5COC(CO)C(O)C(O)C5)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1,C30H44O10,pos_2_1proton1sodium,564.293447608,DHAZBDGJARVKIF,Terpenoids,Steroids,Cardenolides,Erysimum perofskianum,888138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum perofskianum'],6,0,6.0
2455,3117,-1,,,,0.0,MS1_match,UYKREHOKELZSPB-JTQLQIEISA-N,"InChI=1S/C13H15N3O3/c14-10(13(19)16-7-12(17)18)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18)/t10-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O,C13H15N3O3,pos_1_1proton1methanol,261.11134134,UYKREHOKELZSPB,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2456,3116,-1,,,,0.37423348,ISDB,AEOCGZGNXNIVTO-FQSPHKRJSA-N,"InChI=1S/C18H28O2/c1-2-3-11-14-17-15-12-9-7-5-4-6-8-10-13-16-18(19)20-17/h3,7,9,11-12,15,17H,2,4-6,8,10,13-14,16H2,1H3/b9-7-,11-3-,15-12+/t17-/m0/s1",CC/C=C\C[C@H]1/C=C/C=C\CCCCCCCC(=O)O1,C18H28O2,,276.208930136,AEOCGZGNXNIVTO,Fatty acids,Fatty esters,,Heliconius cydno,984236.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Nymphalidae'],['Heliconiini'],['Heliconius'],['Heliconius cydno'],5,0,6.496933937072754
2457,3116,-1,,,,0.37423348,ISDB,AEOCGZGNXNIVTO-FQSPHKRJSA-N,"InChI=1S/C18H28O2/c1-2-3-11-14-17-15-12-9-7-5-4-6-8-10-13-16-18(19)20-17/h3,7,9,11-12,15,17H,2,4-6,8,10,13-14,16H2,1H3/b9-7-,11-3-,15-12+/t17-/m0/s1",CC/C=C\C[C@H]1/C=C/C=C\CCCCCCCC(=O)O1,C18H28O2,,276.208930136,AEOCGZGNXNIVTO,Fatty acids,Fatty esters,,Heliconius pachinus,984241.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Nymphalidae'],['Heliconiini'],['Heliconius'],['Heliconius pachinus'],5,0,6.496933937072754
2458,3114,19,Fatty acids,Sphingolipids,Sphingoid bases,0.6943946,ISDB,MIZMWVRZUWPMBI-UHFFFAOYSA-N,"InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h14-19H,2-13H2,1H3,(H2,21,22)",CCCCCCCCCCCCCC=CC=CC=CC(N)=O,C20H35NO,,305.27186474,MIZMWVRZUWPMBI,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,1,4.277578353881836
2459,3111,-1,,,,0.0,MS1_match,XCTHZFGSVQBHBW-IUCAKERBSA-N,"InChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O,C11H22N2O3,pos_1_1proton,230.163042564,XCTHZFGSVQBHBW,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2460,3111,-1,,,,0.0,MS1_match,YYIUHLPAZILPSG-SMILAEQMSA-N,"InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/t8-,9?,10-/m0/s1",CC(=O)O[C@H]1CCN2C[C@@H](N)CCC12,C10H18N2O2,pos_1_1proton1methanol,198.136827816,YYIUHLPAZILPSG,Alkaloids,Lysine alkaloids,Indolizidine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2461,3110,-1,,,,0.8607559,ISDB,ZPPHFUACQVCJTO-UHFFFAOYSA-N,"InChI=1S/C10H6O4/c11-7-1-2-12-8-4-10-9(3-6(7)8)13-5-14-10/h1-4H,5H2",O=c1ccoc2cc3c(cc12)OCO3,C10H6O4,,190.026608672,ZPPHFUACQVCJTO,Polyketides,Chromanes,Chromones,Salicornia europaea,138420.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Chenopodiaceae'],['Unknown'],['Salicornia'],['Salicornia europaea'],4,0,7.443023681640625
2462,3110,-1,,,,0.8607559,ISDB,ZPPHFUACQVCJTO-UHFFFAOYSA-N,"InChI=1S/C10H6O4/c11-7-1-2-12-8-4-10-9(3-6(7)8)13-5-14-10/h1-4H,5H2",O=c1ccoc2cc3c(cc12)OCO3,C10H6O4,,190.026608672,ZPPHFUACQVCJTO,Polyketides,Chromanes,Chromones,Salicornia depressa,245804.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Chenopodiaceae'],['Unknown'],['Salicornia'],['Salicornia virginica'],4,0,7.443023681640625
2463,3110,-1,,,,0.8607559,ISDB,ZPPHFUACQVCJTO-UHFFFAOYSA-N,"InChI=1S/C10H6O4/c11-7-1-2-12-8-4-10-9(3-6(7)8)13-5-14-10/h1-4H,5H2",O=c1ccoc2cc3c(cc12)OCO3,C10H6O4,,190.026608672,ZPPHFUACQVCJTO,Polyketides,Chromanes,Chromones,Salicornia maritima,1024331.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Chenopodiaceae'],['Unknown'],['Salicornia'],['Salicornia maritima'],4,0,7.443023681640625
2464,3108,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
2465,3108,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
2466,3106,-1,,,,0.0,MS1_match,KJPRLNWUNMBNBZ-QPJJXVBHSA-N,InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+,O=C/C=C/c1ccccc1,C9H8O,pos_1_1proton1acetonitrile,132.057514876,KJPRLNWUNMBNBZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2467,3101,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_2_1magnesium,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2468,3101,-1,,,,0.0,MS1_match,YSERLISPSDGHNH-UHFFFAOYSA-N,"InChI=1S/C17H15NO4/c1-21-14-8-10(9-15(22-2)16(14)19)7-12-11-5-3-4-6-13(11)18-17(12)20/h3-9,19H,1-2H3,(H,18,20)",COc1cc(C=C2C(=O)Nc3ccccc32)cc(OC)c1O,C17H15NO4,pos_1_1proton1ammonium,297.10010796,YSERLISPSDGHNH,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2469,3097,258,Alkaloids,Tyrosine alkaloids,Phenylethylamines,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1dmso,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2470,3097,258,Alkaloids,Tyrosine alkaloids,Phenylethylamines,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1dmso,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,3,7.5
2471,3097,258,Alkaloids,Tyrosine alkaloids,Phenylethylamines,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1dmso,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
2472,3096,-1,,,,0.0,MS1_match,YKNWIILGEFFOPE-UHFFFAOYSA-N,"InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3",CCCCCCCCCCCCCCCCCCCCCCCCC,C25H52,pos_1_minus1proton2sodium,352.406901664,YKNWIILGEFFOPE,Fatty acids,Fatty acyls,Hydrocarbons,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
2473,3096,-1,,,,0.0,MS1_match,YKNWIILGEFFOPE-UHFFFAOYSA-N,"InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3",CCCCCCCCCCCCCCCCCCCCCCCCC,C25H52,pos_1_minus1proton2sodium,352.406901664,YKNWIILGEFFOPE,Fatty acids,Fatty acyls,Hydrocarbons,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
2474,3096,-1,,,,0.0,MS1_match,PGMMMHFNKZSYEP-UHFFFAOYSA-N,"InChI=1S/C20H42O2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h21-22H,1-20H2",OCCCCCCCCCCCCCCCCCCCCO,C20H42O2,pos_1_1proton2acetonitrile,314.318480584,PGMMMHFNKZSYEP,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2475,3095,-1,,,,0.0,MS1_match,FWKQNCXZGNBPFD-UHFFFAOYSA-N,"InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3",Cc1ccc(C(C)C)cc2c(C)ccc1-2,C15H18,pos_1_1proton1isopropanol,198.140850576,FWKQNCXZGNBPFD,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2476,3094,-1,,,,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton2acetonitrile,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2477,3094,-1,,,,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton2acetonitrile,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2478,3094,-1,,,,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton2acetonitrile,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2479,3091,-1,,,,0.3200549,ISDB,XUBVCJMVRGITPS-UHFFFAOYSA-N,"InChI=1S/C12H10N2O2/c1-16-9-6-7-2-4-13-8-3-5-14-11(10(7)8)12(9)15/h2-6,14-15H,1H3",COc1cc2ccnc3c2c(c1O)NC=C3,C12H10N2O2,,214.07422756,XUBVCJMVRGITPS,Alkaloids,Tryptophan alkaloids,,Aaptos aaptos,662725.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Suberitida'],['Suberitidae'],['Unknown'],['Aaptos'],['Aaptos aaptos'],2,0,3.280219554901123
2480,3091,-1,,,,0.3200549,ISDB,XUBVCJMVRGITPS-UHFFFAOYSA-N,"InChI=1S/C12H10N2O2/c1-16-9-6-7-2-4-13-8-3-5-14-11(10(7)8)12(9)15/h2-6,14-15H,1H3",COc1cc2ccnc3c2c(c1O)NC=C3,C12H10N2O2,,214.07422756,XUBVCJMVRGITPS,Alkaloids,Tryptophan alkaloids,,Aaptos suberitoides,791294.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Suberitida'],['Suberitidae'],['Unknown'],['Aaptos'],['Aaptos suberitoides'],2,0,3.280219554901123
2481,3087,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2MH,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2482,3087,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2MH,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
2483,3087,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2MH,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
2484,3086,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,LTYOTHHOFKKKQH-UHFFFAOYSA-N,"InChI=1S/C5H7NS/c1-2-3-4-7-5-6/h2H,1,3-4H2",C=CCCSC#N,C5H7NS,pos_2MK,113.029920224,LTYOTHHOFKKKQH,Fatty acids,Fatty acyls,Fatty alcohols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5
2485,3085,170,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,0.2164536,ISDB,QSGZRCKKGZPIIZ-RPXSYWBFSA-N,"InChI=1S/C21H38O11/c1-11(5-4-7-21(2,3)28)6-8-29-20-18(27)16(25)15(24)13(32-20)10-31-19-17(26)14(23)12(22)9-30-19/h6,12-20,22-28H,4-5,7-10H2,1-3H3/b11-6+/t12-,13+,14+,15+,16-,17+,18+,19-,20+/m0/s1",C/C(=C\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)(C)O,C21H38O11,,466.241412036,QSGZRCKKGZPIIZ,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Rhodiola rosea,914930.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Rhodiola'],['Rhodiola rosea'],4,3,6.365814387798309
2486,3085,170,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,0.2164536,ISDB,QSGZRCKKGZPIIZ-RPXSYWBFSA-N,"InChI=1S/C21H38O11/c1-11(5-4-7-21(2,3)28)6-8-29-20-18(27)16(25)15(24)13(32-20)10-31-19-17(26)14(23)12(22)9-30-19/h6,12-20,22-28H,4-5,7-10H2,1-3H3/b11-6+/t12-,13+,14+,15+,16-,17+,18+,19-,20+/m0/s1",C/C(=C\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)(C)O,C21H38O11,,466.241412036,QSGZRCKKGZPIIZ,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Rhodiola sachalinensis,581648.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Rhodiola'],['Rhodiola sachalinensis'],4,3,6.365814387798309
2487,3085,170,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,0.2164536,ISDB,QSGZRCKKGZPIIZ-UHFFFAOYSA-N,"InChI=1S/C21H38O11/c1-11(5-4-7-21(2,3)28)6-8-29-20-18(27)16(25)15(24)13(32-20)10-31-19-17(26)14(23)12(22)9-30-19/h6,12-20,22-28H,4-5,7-10H2,1-3H3",CC(=CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)CCCC(C)(C)O,C21H38O11,,466.241412036,QSGZRCKKGZPIIZ,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Rhodiola crenulata,1024602.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Rhodiola'],['Rhodiola crenulata'],4,3,6.365814387798309
2488,3081,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
2489,3081,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5
2490,3081,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
2491,3081,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ammonium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
2492,3081,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
2493,3081,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5
2494,3081,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
2495,3081,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ammonium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
2496,3080,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1proton1acetonitrile,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5
2497,3080,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1acetonitrile,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
2498,3080,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1acetonitrile,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
2499,3080,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.0,MS1_match,YGJTUEISKATQSM-USWFWKISSA-N,"InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+",CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H30O3,pos_1_1proton1ammonium,318.21949482,YGJTUEISKATQSM,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatetraenoic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
2500,3079,23,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,TWBYWOBDOCUKOW-UHFFFAOYSA-N,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",O=C(O)c1ccncc1,C6H5NO2,pos_1_1proton,123.0320284,TWBYWOBDOCUKOW,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2501,3079,23,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,PVNIIMVLHYAWGP-UHFFFAOYSA-N,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",O=C(O)c1cccnc1,C6H5NO2,pos_1_1proton,123.0320284,PVNIIMVLHYAWGP,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2502,3078,-1,,,,0.0,MS1_match,YXXQWPJFPHUNRF-QOJNRYCSSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30+,31+,32+,34-,35+,36-,37+,40+,41+,42+,43-,44-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)c5c4=O)O[C@@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1O,C44H50O25,pos_1_1sodium,978.2641171000004,YXXQWPJFPHUNRF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2503,3078,-1,,,,0.0,MS1_match,YXXQWPJFPHUNRF-UUPJXWPJSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,40-,41-,42-,43+,44+/m1/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc(OC)c1O,C44H50O25,pos_1_1sodium,978.2641171,YXXQWPJFPHUNRF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2504,3078,-1,,,,0.0,MS1_match,YXXQWPJFPHUNRF-QOJNRYCSSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30+,31+,32+,34-,35+,36-,37+,40+,41+,42+,43-,44-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)c5c4=O)O[C@@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1O,C44H50O25,pos_1_1sodium,978.2641171000004,YXXQWPJFPHUNRF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2505,3078,-1,,,,0.0,MS1_match,YXXQWPJFPHUNRF-UUPJXWPJSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,40-,41-,42-,43+,44+/m1/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc(OC)c1O,C44H50O25,pos_1_1sodium,978.2641171,YXXQWPJFPHUNRF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2506,3078,-1,,,,0.0,MS1_match,YFXMNIHFXNWSTL-QZSHQYRJSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)49)3-8-27(48)62-15-26-32(52)36(56)38(58)42(68-26)63-18-6-4-17(5-7-18)40-41(69-44-39(59)35(55)31(51)25(14-46)67-44)33(53)28-20(47)11-19(12-21(28)65-40)64-43-37(57)34(54)30(50)24(13-45)66-43/h3-12,24-26,30-32,34-39,42-47,49-52,54-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39-,42-,43-,44+/m1/s1",COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(-c4oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)c5c(=O)c4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,C44H50O25,pos_1_1sodium,978.2641171,YFXMNIHFXNWSTL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2507,3078,-1,,,,0.0,MS1_match,HIEQDTNVQYDQKV-NLNDJUBDSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)62-19-11-20(49)28-21(12-19)63-38(17-4-6-18(48)7-5-17)39(33(28)55)68-44-41(36(58)32(54)26(15-47)66-44)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,40-,41-,42+,43-,44+/m1/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)cc(OC)c1O,C44H50O25,pos_1_1sodium,978.2641171,HIEQDTNVQYDQKV,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2508,3068,102,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.0,MS1_match,LRQKBLKVPFOOQJ-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",CCCC[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,LRQKBLKVPFOOQJ,Fatty acids,Fatty Acids and Conjugates,Amino fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
2509,3068,102,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.0,MS1_match,SLXKOJJOQWFEFD-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",NCCCCCC(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,SLXKOJJOQWFEFD,Fatty acids,Fatty Acids and Conjugates,Amino fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
2510,3068,102,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.0,MS1_match,SLXKOJJOQWFEFD-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",NCCCCCC(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,SLXKOJJOQWFEFD,Fatty acids,Fatty Acids and Conjugates,Amino fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
2511,3067,71,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.48051095,ISDB,DNQQEEOKVVSMQI-JZTLDUIISA-N,"InChI=1S/C16H19NO9/c18-6-9-11(21)12(22)13(23)14(25-9)26-16(5-10(19)20)7-3-1-2-4-8(7)17-15(16)24/h1-4,9,11-14,18,21-23H,5-6H2,(H,17,24)(H,19,20)/t9-,11-,12+,13-,14+,16-/m1/s1",O=C(O)C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)Nc2ccccc21,C16H19NO9,,369.105981188,DNQQEEOKVVSMQI,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Prunus cerasus,900499.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus cerasus'],4,0,5.922043800354004
2512,3063,151,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1isopropanol,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2513,3063,151,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1isopropanol,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2514,3062,-1,,,,0.0,MS1_match,OINNEUNVOZHBOX-UHFFFAOYSA-N,"InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O,C20H36O7P2,pos_2MMg,450.1936267519999,OINNEUNVOZHBOX,Terpenoids,Polyprenols,Bactoprenols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2515,3062,-1,,,,0.0,MS1_match,OINNEUNVOZHBOX-UHFFFAOYSA-N,"InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O,C20H36O7P2,pos_2MMg,450.1936267519999,OINNEUNVOZHBOX,Terpenoids,Polyprenols,Bactoprenols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2516,3062,-1,,,,0.0,MS1_match,JCAIWDXKLCEQEO-UHFFFAOYSA-N,"InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)",C=C1CCC2C(C)(C)CCCC2(C)C1CCC(C)=CCOP(=O)(O)OP(=O)(O)O,C20H36O7P2,pos_2MMg,450.193626752,JCAIWDXKLCEQEO,Terpenoids,Diterpenoids,Labdane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2517,3061,-1,,,,0.53045976,ISDB,OFOZQDMSBJOEHH-MRXNPFEDSA-N,"InChI=1S/C17H31NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h11-14,16H,4-10,15H2,1-3H3,(H,18,19)/t16-/m1/s1",CCCCCCCC=CC=CC(=O)NC[C@H](C)CC,C17H31NO,,265.240564612,OFOZQDMSBJOEHH,Fatty acids,Fatty amides,N-acyl amines,Echinacea angustifolia,618371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea angustifolia'],1,0,3.1218390464782715
2518,3060,876,Polyketides,Steroids,Cholestane steroids,0.32358584,ISDB,XSGAQCLMXROKDH-JOYBJKFPSA-N,"InChI=1S/C27H46O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h8,17,19-24,28-30H,6-7,9-16H2,1-5H3/t19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1",CC(C)CCC[C@@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,C27H46O3,,418.344695332,XSGAQCLMXROKDH,Terpenoids,Steroids,Cholestane steroids,Commiphora mukul,7058218.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Burseraceae'],['Unknown'],['Commiphora'],['Commiphora mukul'],4,3,6.79434335231781
2519,3060,876,Polyketides,Steroids,Cholestane steroids,0.32358584,ISDB,XSGAQCLMXROKDH-JOYBJKFPSA-N,"InChI=1S/C27H46O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h8,17,19-24,28-30H,6-7,9-16H2,1-5H3/t19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1",CC(C)CCC[C@@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,C27H46O3,,418.344695332,XSGAQCLMXROKDH,Terpenoids,Steroids,Cholestane steroids,Commiphora wightii,968492.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Burseraceae'],['Unknown'],['Commiphora'],['Commiphora wightii'],4,3,6.79434335231781
2520,3059,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,DGYHPLMPMRKMPD-UHFFFAOYSA-N,"InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)",C#CCC(N)C(=O)O,C5H7NO2,pos_1_1proton1methanol,113.047678464,DGYHPLMPMRKMPD,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2521,3058,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.75017655,ISDB,DPTUTXWBBUARQB-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H",O=c1ccc2cccc(O)c2o1,C9H6O3,,162.031694052,DPTUTXWBBUARQB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Murraya paniculata,81668.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Murraya'],['Murraya paniculata'],4,3,8.500706195831299
2522,3058,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.75017655,ISDB,DPTUTXWBBUARQB-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H",O=c1ccc2cccc(O)c2o1,C9H6O3,,162.031694052,DPTUTXWBBUARQB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Murraya exotica,755734.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Murraya'],['Murraya exotica'],4,3,8.500706195831299
2523,3057,116,Terpenoids,Triterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,XZTUSOXSLKTKJQ-CESUGQOBSA-N,"InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1",C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O4,pos_1_minus1proton1iron,374.245709568,XZTUSOXSLKTKJQ,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,1,6.5
2524,3057,116,Terpenoids,Triterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,XZTUSOXSLKTKJQ-CIXPXFMPSA-N,"InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18-,19+,21-,22+,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O4,pos_1_minus1proton1iron,374.245709568,XZTUSOXSLKTKJQ,Terpenoids,Steroids,Cardenolides,Erysimum inconspicuum,888060.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum inconspicuum'],6,1,6.5
2525,3057,116,Terpenoids,Triterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,XZTUSOXSLKTKJQ-CESUGQOBSA-N,"InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1",C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O4,pos_1_minus1proton1iron,374.245709568,XZTUSOXSLKTKJQ,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,1,6.5
2526,3057,116,Terpenoids,Triterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,XZTUSOXSLKTKJQ-CESUGQOBSA-N,"InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1",C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O4,pos_1_minus1proton1iron,374.245709568,XZTUSOXSLKTKJQ,Terpenoids,Steroids,Cardenolides,Erysimum leptophyllum,3933187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum leptophyllum'],6,1,6.5
2527,3056,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1proton1ethylamine,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2528,3056,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1proton1acetonitrile,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2529,3056,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1proton1acetonitrile,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2530,3056,-1,,,,0.0,MS1_match,SYAWGTIVOGUZMM-ILYOTBPNSA-N,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-",CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H34O4,pos_1_1proton1ammonium,338.245709568,SYAWGTIVOGUZMM,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2531,3055,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2532,3055,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
2533,3055,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2534,3055,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
2535,3055,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2536,3055,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
2537,3055,-1,,,,0.0,MS1_match,GVOWHGSUZUUUDR-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3",CNc1ccccc1C(=O)OC,C9H11NO2,pos_2MHNH3,165.078978592,GVOWHGSUZUUUDR,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2538,3055,-1,,,,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2539,3055,-1,,,,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_2MHNH3,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
2540,3053,-1,,,,0.0,MS1_match,ABHFLYVGOLPRKB-FCIURPBASA-O,"InChI=1S/C42H46O22/c43-14-26-30(49)33(52)36(55)40(61-26)59-24-12-21(47)11-23-22(24)13-25(38(58-23)18-4-8-20(46)9-5-18)60-42-39(64-41-37(56)34(53)31(50)27(15-44)62-41)35(54)32(51)28(63-42)16-57-29(48)10-3-17-1-6-19(45)7-2-17/h1-13,26-28,30-37,39-44,49-56H,14-16H2,(H2-,45,46,47,48)/p+1/t26-,27-,28-,30+,31+,32+,33-,34-,35-,36+,37-,39+,40+,41-,42+/m0/s1",O=C1C=CC(=C2Oc3cc(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C=C2O[C@@H]2O[C@@H](C[O+]=C(O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C1,C42H47O22+,pos_2_2proton1ammonium,903.25534956409,ABHFLYVGOLPRKB,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2541,3053,-1,,,,0.0,MS1_match,SGUOENJPMRQEMJ-DRKFIVKCSA-N,"InChI=1S/C19H34O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19+/m0/s1",C[C@H](O)/C=C/[C@@]1(O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]1(C)O,C19H34O9,pos_1_minus1proton1iron,406.220282668,SGUOENJPMRQEMJ,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2542,3053,-1,,,,0.0,MS1_match,ACTNQRVFYRBBCV-VZUCSPMQSA-N,"InChI=1S/C17H20O9S/c1-23-8-3-7(4-9(24-2)12(8)19)5-11-16(22)26-15-14(21)13(20)10(6-18)25-17(15)27-11/h3-5,10,13-15,17-21H,6H2,1-2H3/b11-5+",COc1cc(/C=C2/SC3OC(CO)C(O)C(O)C3OC2=O)cc(OC)c1O,C17H20O9S,pos_1_1proton1isopropanol,400.08280322,ACTNQRVFYRBBCV,Shikimates and Phenylpropanoids,,,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0
2543,3052,-1,,,,0.0,MS1_match,KYBXSXYLFVTPPH-GUIVERAVSA-N,"InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-42(44)45-36-24-26-37-35(31-36)23-25-39-38(37)29-30-43(6)40(27-28-41(39)43)34(5)22-21-33(4)32(2)3/h23,32,34,36-41H,4,7-22,24-31H2,1-3,5-6H3/t34-,36+,37+,38-,39-,40-,41+,43-/m1/s1",C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC[C@@H]4[C@H]3CC[C@]12C)C(C)C,C43H74O2,pos_2MFe,622.568881608,KYBXSXYLFVTPPH,Terpenoids,Steroids,Cholestane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2544,3050,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.2646634,ISDB,,,,,,,DYPPICYABYUFLB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.0586535930633545
2545,3049,359,Amino acids and Peptides,Amino acid glycosides,Purine nucleos(t)ides,0.3379504,ISDB,,,,,,,LTURIPNWWNHWAO,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.3518016338348389
2546,3047,213,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35970083,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,8.938803315162659
2547,3047,213,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35970083,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,8.938803315162659
2548,3047,213,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35970083,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,8.938803315162659
2549,3047,213,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35970083,ISDB,PMOWTIHVNWZYFI-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.938803315162659
2550,3045,-1,,,,0.0,MS1_match,RZRVFWGHJJZBJQ-XNISGKROSA-N,"InChI=1S/C16H17NO7/c1-22-17-7-9(10-4-2-3-5-11(10)17)6-15(20)14(19)24-13-12(18)8-23-16(13,15)21/h2-5,7,12-13,18,20-21H,6,8H2,1H3/t12-,13+,15+,16-/m0/s1",COn1cc(C[C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)c2ccccc21,C16H17NO7,pos_2_2proton3acetonitrile,335.100501884,RZRVFWGHJJZBJQ,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0
2551,3042,329,Alkaloids,,,0.0,MS1_match,OSJPPGNTCRNQQC-UHFFFAOYSA-N,"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",O=C(O)C(O)COP(=O)(O)O,C3H7O7P,pos_1_1proton1methanol,185.99293919400003,OSJPPGNTCRNQQC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2552,3042,329,Alkaloids,,,0.0,MS1_match,OSJPPGNTCRNQQC-UHFFFAOYSA-N,"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",O=C(O)C(O)COP(=O)(O)O,C3H7O7P,pos_1_1proton1methanol,185.99293919400003,OSJPPGNTCRNQQC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2553,3039,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IJOPWQAWCGNMBI-IJKURQBASA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-15-11-16(19-6-18-11)21-7-20-15)26-5-10-13(24)14(25)12(23)9(4-22)27-10/h6-10,12-14,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8-,9+,10-,12-,13-,14-/m1/s1",C[C@H](CCNc1nc[nH]c2ncnc1-2)OC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C16H25N5O6,pos_3_2proton1sodium,383.18048352,IJOPWQAWCGNMBI,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2554,3039,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,DRPMMLWYLAPTPK-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_3_2proton1sodium,383.18048352,DRPMMLWYLAPTPK,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2555,3039,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WSELIHNWDGFXRQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2ncn(C3OC(CO)C(O)C(O)C3O)c12,C16H25N5O6,pos_3_2proton1sodium,383.18048352,WSELIHNWDGFXRQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2556,3039,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QRZHDHJUYBONQQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)",CC(CCNc1nc[nH]c2ncnc1-2)COC1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_3_2proton1sodium,383.18048352,QRZHDHJUYBONQQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2557,3039,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GFFGJBXGBJISGV-UHFFFAOYSA-N,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",Nc1nc[nH]c2ncnc1-2,C5H5N5,pos_1_1proton,135.05449516,GFFGJBXGBJISGV,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2558,3039,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GFFGJBXGBJISGV-UHFFFAOYSA-N,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",Nc1nc[nH]c2ncnc1-2,C5H5N5,pos_1_1proton,135.05449516,GFFGJBXGBJISGV,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
2559,3039,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GFFGJBXGBJISGV-UHFFFAOYSA-N,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",Nc1nc[nH]c2ncnc1-2,C5H5N5,pos_1_1proton,135.05449516,GFFGJBXGBJISGV,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2560,3036,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,KIHBGTRZFAVZRV-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",CCCCCCCCCCCCCCCCC(O)C(=O)O,C18H36O3,pos_1_1proton1ammonium,300.266445012,KIHBGTRZFAVZRV,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2561,3036,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,VLHZUYUOEGBBJB-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)",O=C(O)CCCCCCCCCCCCCCCCCO,C18H36O3,pos_1_1proton1ammonium,300.266445012,VLHZUYUOEGBBJB,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2562,3036,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,UGAGPNKCDRTDHP-UHFFFAOYSA-N,"InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)",O=C(O)CCCCCCCCCCCCCCCO,C16H32O3,pos_1_1proton1ethylamine,272.235144884,UGAGPNKCDRTDHP,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2563,3035,-1,,,,0.0,MS1_match,BKIMMITUMNQMOS-UHFFFAOYSA-N,"InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",CCCCCCCCC,C9H20,pos_2MHCH3CN,128.15650064,BKIMMITUMNQMOS,Fatty acids,Fatty acyls,Hydrocarbons,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2564,3034,30,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.5829377,ISDB,HEQMDGOBDIGJOC-XMMPIXPASA-N,"InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1",CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C25H52NO7P,,509.348139634,HEQMDGOBDIGJOC,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,3,7.831750869750977
2565,3034,30,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.5829377,ISDB,HEQMDGOBDIGJOC-XMMPIXPASA-N,"InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1",CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C25H52NO7P,,509.348139634,HEQMDGOBDIGJOC,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,3,7.831750869750977
2566,3031,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1sodium,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2567,3031,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1sodium,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2568,3031,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1sodium,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
2569,3031,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1sodium,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2570,3031,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1sodium,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2571,3031,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1sodium,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
2572,3031,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1sodium,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2573,3031,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1sodium,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2574,3031,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1sodium,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
2575,3030,19,Fatty acids,Sphingolipids,Sphingoid bases,0.5913424,ISDB,DBHKHNGBVGWQJE-USWSLJGRSA-N,"InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C23H44NO7P,,477.285539378,DBHKHNGBVGWQJE,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,1,6.865369558334351
2576,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,OGYHCBGORZWBPH-UHFFFAOYSA-N,"InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3",C[S+]([O-])CCCCCCCN=C=S,C9H17NOS2,pos_1_1proton1methanol,219.075156164,OGYHCBGORZWBPH,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
2577,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,VYKLRWGPNUVKNC-IRIVYCKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1",CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2578,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,VYKLRWGPNUVKNC-HNSJSBKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2579,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,pos_2MFe,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2580,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,pos_2MFe,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2581,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,KPQMCAKZRXOZLB-ZOLRFCATSA-N,"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O,C13H20O3,pos_2MFe,224.1412445,KPQMCAKZRXOZLB,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2582,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGBQKNBQESQNJD-UHFFFAOYSA-N,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)",O=C(O)CCCCC1CCSS1,C8H14O2S2,pos_1_1proton1ethylamine,206.043521688,AGBQKNBQESQNJD,Fatty acids,Fatty Acids and Conjugates,Thia fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2583,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,RFMWHKQIFOKKGC-UHFFFAOYSA-N,"InChI=1S/C8H15NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-6,8H2,1H3",CSCCCCCCC#[N+][O-],C8H15NOS,pos_1_1proton1dmso,173.0874351,RFMWHKQIFOKKGC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2584,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,MVGLREOVTAENKK-NSHDSACASA-N,"InChI=1S/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCCC#N,C8H15NOS,pos_1_1proton1dmso,173.0874351,MVGLREOVTAENKK,,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,6.0
2585,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
2586,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0
2587,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0
2588,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0
2589,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Alyssum argenteum,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0
2590,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Odontarrhena argentea,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0
2591,3029,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WAIYDYWEOBJBFR-NTSWFWBYSA-N,"InChI=1S/C7H13NOS2/c1-9-6-5(11-2)3-4-8-7(6)10/h5-6H,3-4H2,1-2H3,(H,8,10)/t5-,6+/m0/s1",CO[C@H]1C(S)=NCC[C@@H]1SC,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,WAIYDYWEOBJBFR,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2592,3027,-1,,,,0.268616,ISDB,URPBIQPJABGDJD-SESVDKBCSA-N,"InChI=1S/C21H28O3/c1-13(2)14-7-8-16-15(11-14)17(22)12-18-20(16,3)9-6-10-21(18,4)19(23)24-5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20-,21+/m0/s1",COC(=O)[C@]1(C)CCC[C@@]2(C)c3ccc(C(C)C)cc3C(=O)C[C@H]12,C21H28O3,,328.203844756,URPBIQPJABGDJD,Terpenoids,Diterpenoids,Podocarpane diterpenoids,Mikania triangularis,7051529.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Mikania'],['Mikania triangularis'],4,0,5.074463963508606
2593,3026,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton1ammonium,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2594,3026,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton1ammonium,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
2595,3026,-1,,,,0.0,MS1_match,BJRNKVDFDLYUGJ-RMPHRYRLSA-N,"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C12H16O7,pos_1_1proton1ethylamine,272.08960285200004,BJRNKVDFDLYUGJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2596,3026,-1,,,,0.0,MS1_match,BJRNKVDFDLYUGJ-RMPHRYRLSA-N,"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C12H16O7,pos_1_1proton1ethylamine,272.08960285200004,BJRNKVDFDLYUGJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2597,3023,575,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2598,3023,575,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2599,3022,-1,,,,0.0,MS1_match,NUZMLNQKLRRREC-SSZWKKLZSA-N,"InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1",COc1cc(C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O9,pos_1_1sodium,358.1263822839999,NUZMLNQKLRRREC,Polyketides,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2600,3021,186,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,CWWWWJZMLMUDIM-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c1-14-8-4-2-3-7-9(8)6(5-11-7)10(12)13/h2-5,11H,1H3,(H,12,13)",COc1cccc2[nH]cc(C(=O)O)c12,C10H9NO3,pos_1_1proton,191.058243148,CWWWWJZMLMUDIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2601,3021,186,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NYXZLEZAQMDQPX-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c1-14-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)",COn1cc(C(=O)O)c2ccccc21,C10H9NO3,pos_1_1proton,191.058243148,NYXZLEZAQMDQPX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2602,3021,186,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NYXZLEZAQMDQPX-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c1-14-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)",COn1cc(C(=O)O)c2ccccc21,C10H9NO3,pos_1_1proton,191.058243148,NYXZLEZAQMDQPX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
2603,3020,14,Fatty acids,Fatty acyls,Hydrocarbons,0.33292484,ISDB,,,,,,,KILZYNRCCTZBRH,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.3316993713378906
2604,3018,5,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.44689202,ISDB,FWVHWDSCPKXMDB-LSDHHAIUSA-N,"InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m0/s1",O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2ccccc2c1=O,C16H19N3O3,,301.1426414680001,FWVHWDSCPKXMDB,Alkaloids,Anthranilic acid alkaloids,Quinazoline alkaloids,Hydrangea macrophylla,162001.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Cornales'],['Hydrangeaceae'],['Hydrangeeae'],['Hydrangea'],['Hydrangea macrophylla'],4,0,5.787568092346191
2605,3018,5,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.44689202,ISDB,FWVHWDSCPKXMDB-LSDHHAIUSA-N,"InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m0/s1",O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2ccccc2c1=O,C16H19N3O3,,301.1426414680001,FWVHWDSCPKXMDB,Alkaloids,Anthranilic acid alkaloids,Quinazoline alkaloids,Hydrangea febrifuga,221379.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Cornales'],['Hydrangeaceae'],['Hydrangeeae'],['Hydrangea'],['Hydrangea febrifuga'],4,0,5.787568092346191
2606,3018,5,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.44689202,ISDB,FWVHWDSCPKXMDB-GJZGRUSLSA-N,"InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15-/m0/s1",O=C(C[C@@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O,C16H19N3O3,,301.142641468,FWVHWDSCPKXMDB,Alkaloids,Anthranilic acid alkaloids,Quinazoline alkaloids,Cedrela odorata,481677.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Meliaceae'],['Unknown'],['Cedrela'],['Cedrela odorata'],4,0,5.787568092346191
2607,3018,5,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.44689202,ISDB,FWVHWDSCPKXMDB-GJZGRUSLSA-N,"InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15-/m0/s1",O=C(C[C@@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O,C16H19N3O3,,301.142641468,FWVHWDSCPKXMDB,Alkaloids,Anthranilic acid alkaloids,Quinazoline alkaloids,Cipadessa baccifera,512177.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Meliaceae'],['Unknown'],['Cipadessa'],['Cipadessa baccifera'],4,0,5.787568092346191
2608,3016,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6662141,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea alba,1066131.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea alba'],1,3,5.164856433868408
2609,3016,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6662141,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea deusta,720460.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea deusta'],1,3,5.164856433868408
2610,3016,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6662141,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Psephellus dealbatus,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,3,5.164856433868408
2611,3016,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6662141,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea montana,539760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea montana'],1,3,5.164856433868408
2612,3016,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6662141,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea dealbata,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,3,5.164856433868408
2613,3016,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6662141,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea cineraria,887129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea cineraria'],1,3,5.164856433868408
2614,3013,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2615,3013,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
2616,3013,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
2617,3013,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,VRYSUGWFYFXWLB-UHFFFAOYSA-N,"InChI=1S/C9H17NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3",C[S+]([O-])CCCCCCCC#N,C9H17NOS,pos_1_1proton1dmso,187.103085164,VRYSUGWFYFXWLB,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2618,3013,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,XQZVZULJKVALRI-UHFFFAOYSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3",C[S+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1isopropanol,205.0595061,XQZVZULJKVALRI,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
2619,3013,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,XQZVZULJKVALRI-LBPRGKRZSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1",C[S@+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1isopropanol,205.0595061,XQZVZULJKVALRI,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
2620,3013,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_2_2proton1ammonium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2621,3013,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_2_2proton1ammonium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2622,3009,840,Shikimates and Phenylpropanoids,Pseudoalkaloids,Rotenoids,0.0,MS1_match,DRPMMLWYLAPTPK-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_1_1sodium,383.18048352,DRPMMLWYLAPTPK,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
2623,3009,840,Shikimates and Phenylpropanoids,Pseudoalkaloids,Rotenoids,0.0,MS1_match,WSELIHNWDGFXRQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2ncn(C3OC(CO)C(O)C(O)C3O)c12,C16H25N5O6,pos_1_1sodium,383.18048352,WSELIHNWDGFXRQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
2624,3009,840,Shikimates and Phenylpropanoids,Pseudoalkaloids,Rotenoids,0.0,MS1_match,QRZHDHJUYBONQQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)",CC(CCNc1nc[nH]c2ncnc1-2)COC1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_1_1sodium,383.18048352,QRZHDHJUYBONQQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
2625,3007,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.6219588,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,1,4.987835168838501
2626,3006,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.56170666,ISDB,XEVQXKKKAVVSMW-WRWORJQWSA-N,"InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11+/m0/s1",CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12,C11H16O3,,196.109944372,XEVQXKKKAVVSMW,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,1,8.746826648712158
2627,3005,-1,,,,0.3830322,ISDB,ZTTWSILEGFVQPN-CQALACEOSA-N,"InChI=1S/C31H48O/c1-19(2)31-16-11-20(3)21(4)27(31)24-9-10-26-28(6)14-13-25(32)22(5)23(28)12-15-30(26,8)29(24,7)17-18-31/h9,20-21,23,25-27,32H,1,5,10-18H2,2-4,6-8H3/t20-,21+,23+,25+,26-,27+,28+,29-,30-,31-/m1/s1",C=C1[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=C)C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,C31H48O,,436.370516156,ZTTWSILEGFVQPN,Terpenoids,Triterpenoids,Ursane and Taraxastane triterpenoids,Alstonia scholaris,749453.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Apocynaceae'],['Alstonieae'],['Alstonia'],['Alstonia scholaris'],4,0,5.532128810882568
2628,3003,922,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,ODBLHEXUDAPZAU-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",O=C(O)CC(C(=O)O)C(O)C(=O)O,C6H8O7,pos_1_1potassium,192.027002596,ODBLHEXUDAPZAU,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2629,3002,-1,,,,0.0,MS1_match,BJRNKVDFDLYUGJ-RMPHRYRLSA-N,"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C12H16O7,pos_2MHNH3,272.08960285200004,BJRNKVDFDLYUGJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2630,3002,-1,,,,0.0,MS1_match,BJRNKVDFDLYUGJ-RMPHRYRLSA-N,"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C12H16O7,pos_2MHNH3,272.08960285200004,BJRNKVDFDLYUGJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2631,3001,-1,,,,0.5866365,ISDB,,,,,,,NHBRVTKHMMOYTG,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.346545934677124
2632,2998,-1,,,,0.0,MS1_match,GIQLHVXLWDFBDW-UHFFFAOYSA-N,"InChI=1S/C20H18O8/c1-24-15-6-11(7-16(25-2)19(15)23)20-17(9-21)26-14-8-12-10(5-13(14)28-20)3-4-18(22)27-12/h3-8,17,20-21,23H,9H2,1-2H3",COc1cc(C2Oc3cc4ccc(=O)oc4cc3OC2CO)cc(OC)c1O,C20H18O8,pos_1_1sodium,386.100167536,GIQLHVXLWDFBDW,Shikimates and Phenylpropanoids,Coumarins,Coumarinolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2633,2996,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.48779783,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,8.451191306114197
2634,2996,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.48779783,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,1,8.451191306114197
2635,2996,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.48779783,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,1,8.451191306114197
2636,2996,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.48779783,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,8.451191306114197
2637,2996,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.48779783,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,1,8.451191306114197
2638,2995,208,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.28603056,ISDB,ZPIDQCCSHHXKMD-JBOUQQADSA-N,"InChI=1S/C41H75NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h22,25-28,33-39,41,43-48H,4-21,23-24,29-31H2,1-3H3,(H,42,49)/b26-22+,28-25+,32-27+/t33-,34+,35+,36+,37+,38-,39+,41+/m0/s1",CCCCCCC/C=C/C(C)=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCC,C41H75NO9,,725.54418298,ZPIDQCCSHHXKMD,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Phallusia fumigata,1079543.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Ascidiidae'],['Unknown'],['Phallusia'],['Phallusia fumigata'],2,3,4.644122242927551
2639,2991,-1,,,,0.0,MS1_match,QVPPGYBSJQCGTN-UHFFFAOYSA-N,"InChI=1S/C17H14O3/c18-13-7-9-15-16(19)11-14(20-17(15)10-13)8-6-12-4-2-1-3-5-12/h1-5,7,9-11,18H,6,8H2",O=c1cc(CCc2ccccc2)oc2cc(O)ccc12,C17H14O3,pos_1_1proton1dmso,266.094294308,QVPPGYBSJQCGTN,Polyketides,Chromanes,Chromones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2640,2990,67,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,ZCKDCRKBURQZPT-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2",OCC=Cc1ccc(O)c(O)c1,C9H10O3,pos_1_1proton,166.06299418,ZCKDCRKBURQZPT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2641,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Heliotropium lasiocarpum,805469.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Boraginales'],['Heliotropiaceae'],['Unknown'],['Heliotropium'],['Heliotropium lasiocarpum'],4,0,6.560338020324707
2642,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Rostrinucula dependens,284543.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Pogostemoneae'],['Rostrinucula'],['Rostrinucula dependens'],4,0,6.560338020324707
2643,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Cinnamomum parthenoxylon,129758.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Cinnamomum'],['Cinnamomum parthenoxylon'],4,0,6.560338020324707
2644,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],4,0,6.560338020324707
2645,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],4,0,6.560338020324707
2646,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Piper philippinum,290828.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nudibaccatum'],4,0,6.560338020324707
2647,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Piper kwashoense,6030948.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper kwashoense'],4,0,6.560338020324707
2648,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],4,0,6.560338020324707
2649,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Achillea grandifolia,245232.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Achillea'],['Achillea grandifolia'],4,0,6.560338020324707
2650,2989,-1,,,,0.6400845,ISDB,SATCULPHIDQDRE-UHFFFAOYSA-N,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",O=Cc1ccc2c(c1)OCO2,C8H6O3,,150.031694052,SATCULPHIDQDRE,Shikimates and Phenylpropanoids,,,Mangifera indica,807634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Anacardiaceae'],['Unknown'],['Mangifera'],['Mangifera indica'],4,0,6.560338020324707
2651,2985,640,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-ATEDBJNTSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1",CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H50O,pos_1_minus1proton1magnesium,402.3861662199999,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2652,2985,640,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-LJNDWDTLSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21?,22+,23?,24?,25?,26?,27+,28-/m0/s1",CC(C)[C@@H](C)CC[C@H](C)C1CCC2C3CCC4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C,C28H50O,pos_1_minus1proton1magnesium,402.38616622,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2653,2985,640,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-ATEDBJNTSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1",CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H50O,pos_1_minus1proton1magnesium,402.3861662199999,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2654,2985,640,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-LJNDWDTLSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21?,22+,23?,24?,25?,26?,27+,28-/m0/s1",CC(C)[C@@H](C)CC[C@H](C)C1CCC2C3CCC4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C,C28H50O,pos_1_minus1proton1magnesium,402.38616622,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2655,2983,433,Terpenoids,Steroids,Cholestane steroids,0.22190508,ISDB,HJIKODJJEORHMZ-NNPZUXBVSA-N,"InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C29H50O6,,494.36073932,HJIKODJJEORHMZ,Terpenoids,Steroids,Ergostane steroids,Vicia faba,539544.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Vicia'],['Vicia faba'],4,2,5.887620329856873
2656,2983,433,Terpenoids,Steroids,Cholestane steroids,0.22190508,ISDB,HJIKODJJEORHMZ-JUYUDSHZSA-N,"InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16?,17?,18-,19?,20+,21-,22+,23?,24?,25?,26?,28-,29-/m1/s1",CCC(C(C)C)C(O)C(O)C(C)C1CC[C@H]2[C@H]3COC(=O)[C@@H]4CC(O)C(O)C[C@]4(C)[C@@H]3CC[C@]12C,C29H50O6,,494.36073932,HJIKODJJEORHMZ,Terpenoids,Steroids,Ergostane steroids,Phaseolus vulgaris,825707.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Phaseolus'],['Phaseolus vulgaris'],4,2,5.887620329856873
2657,2981,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.2877847,ISDB,RLGBUTVIBWFTRW-IIEYBPOLSA-N,"InChI=1S/C27H36O3/c1-24(2)20-11-13-27-12-10-18(26(4,30)16-27)14-21(27)25(20,3)15-19(23(24)29)22(28)17-8-6-5-7-9-17/h5-10,12,18-22,28,30H,11,13-16H2,1-4H3/t18-,19+,20+,21-,22+,25+,26-,27+/m0/s1",CC1(C)C(=O)[C@@H]([C@H](O)c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3,C27H36O3,,408.266445012,RLGBUTVIBWFTRW,Terpenoids,Diterpenoids,Atisane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,2,6.151138782501221
2658,2980,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,VKOBVWXKNCXXDE-UHFFFAOYSA-N,"InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCCCC(=O)O,C20H40O2,pos_1_1proton1ethylamine,312.30283052,VKOBVWXKNCXXDE,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,2,7.0
2659,2980,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,VKOBVWXKNCXXDE-UHFFFAOYSA-N,"InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCCCC(=O)O,C20H40O2,pos_1_1proton1ethylamine,312.30283052,VKOBVWXKNCXXDE,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
2660,2980,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,VKOBVWXKNCXXDE-UHFFFAOYSA-N,"InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCCCC(=O)O,C20H40O2,pos_1_1proton1ethylamine,312.30283052,VKOBVWXKNCXXDE,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0
2661,2979,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,IXODJGLAVBPVSW-UHFFFAOYSA-N,"InChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3,(H,26,27)",CCCCCCCCCCCCCCCCCC(=O)NCc1ccccc1,C25H43NO,pos_1_minus1proton2sodium,373.334464996,IXODJGLAVBPVSW,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
2662,2978,-1,,,,0.0,MS1_match,NPAGDVCDWIYMMC-IZPLOLCNSA-N,"InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1",C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,C18H26O2,pos_1_1proton2acetonitrile,274.193280072,NPAGDVCDWIYMMC,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2663,2977,-1,,,,0.0,MS1_match,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,pos_2MHCH3CN,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2664,2977,-1,,,,0.0,MS1_match,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,pos_2MHCH3CN,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2665,2977,-1,,,,0.0,MS1_match,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,pos_2MHCH3CN,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2666,2977,-1,,,,0.0,MS1_match,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,pos_2MHCH3CN,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
2667,2977,-1,,,,0.0,MS1_match,DRTQHJPVMGBUCF-UCVXFZOQSA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7-,8-/m0/s1",O=c1nc(O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O,C9H12N2O6,pos_2MHCH3CN,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2668,2977,-1,,,,0.0,MS1_match,DRTQHJPVMGBUCF-UCVXFZOQSA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7-,8-/m0/s1",O=c1nc(O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O,C9H12N2O6,pos_2MHCH3CN,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
2669,2975,-1,,,,0.5820106,ISDB,SNIUTNKNNXNVFA-UHFFFAOYSA-N,"InChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h16-19H,2-15H2,1H3,(H2,21,22)",CCCCCCCCCCCCCCCC=CC=CC(N)=O,C20H37NO,,307.287514804,SNIUTNKNNXNVFA,,,,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,3.328042507171631
2670,2974,429,Terpenoids,Sesquiterpenoids,Limonoids,0.42152834,ISDB,WJANVVGCUPXSCW-OYKVYJKRSA-N,"InChI=1S/C26H30O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,17-20,27,30H,7-8,10H2,1-4H3/t12?,13?,14?,17-,18+,19?,20-,23+,24?,25?,26+/m1/s1",CC1(C)OC2CC(=O)OCC23C2CC(O)C4(C)C(c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)[C@@H](O)C(=O)[C@H]13,C26H30O10,,502.1838971599998,WJANVVGCUPXSCW,Terpenoids,Triterpenoids,Limonoids,Tetradium glabrifolium,164592.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Tetradium'],['Tetradium glabrifolium'],4,3,7.186113357543945
2671,2974,429,Terpenoids,Sesquiterpenoids,Limonoids,0.42152834,ISDB,WJANVVGCUPXSCW-OYKVYJKRSA-N,"InChI=1S/C26H30O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,17-20,27,30H,7-8,10H2,1-4H3/t12?,13?,14?,17-,18+,19?,20-,23+,24?,25?,26+/m1/s1",CC1(C)OC2CC(=O)OCC23C2CC(O)C4(C)C(c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)[C@@H](O)C(=O)[C@H]13,C26H30O10,,502.1838971599998,WJANVVGCUPXSCW,Terpenoids,Triterpenoids,Limonoids,Euodia rutaecarpa,976536.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Tetradium'],['Tetradium ruticarpum'],4,3,7.186113357543945
2672,2970,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_2_2proton2acetonitrile,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2673,2970,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_2_2proton2acetonitrile,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
2674,2970,-1,,,,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_2_2proton2acetonitrile,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
2675,2970,-1,,,,0.0,MS1_match,SYTYLPHCLSSCOJ-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3",COc1cc2oc(=O)ccc2cc1O,C10H8O4,pos_2_2proton2acetonitrile,192.042258736,SYTYLPHCLSSCOJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2676,2970,-1,,,,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_1_1proton,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2677,2970,-1,,,,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_1_1proton,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2678,2970,-1,,,,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_1_1proton,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2679,2970,-1,,,,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_1_1proton,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2680,2968,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.7096328,ISDB,YAMUFBLWGFFICM-PTGWMXDISA-N,"InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1",CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H52NO7P,,521.348139634,YAMUFBLWGFFICM,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,3,5.338531255722046
2681,2967,46,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1proton1ethylamine,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2682,2967,46,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1proton1ethylamine,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
2683,2966,-1,,,,0.0,MS1_match,NVVRMRVCLWOKDH-UHFFFAOYSA-N,"InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3",COc1cc(C(O)C(CO)Oc2c(OC)cc(C(O)C(O)CO)cc2OC)ccc1O,C21H28O10,pos_1_1proton1methanol,440.1682470959999,NVVRMRVCLWOKDH,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2684,2965,772,Carbohydrates,Pseudoalkaloids,Purine alkaloids,0.0,MS1_match,XEHLLUQVSRLWMH-MZYWCHDMSA-N,"InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11+,12+,13-,16+/m0/s1",CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C16H23N5O5,pos_1_1proton1isopropanol,365.169918836,XEHLLUQVSRLWMH,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2685,2964,-1,,,,0.0,MS1_match,IOHGFLXNNQOTLM-NZDROTGBSA-N,"InChI=1S/C22H24O9/c1-29-17-10-13(15(25)8-4-12-2-6-14(24)7-3-12)5-9-16(17)30-22-21(28)20(27)19(26)18(11-23)31-22/h2-10,18-24,26-28H,11H2,1H3/b8-4+/t18-,19-,20+,21-,22-/m1/s1",COc1cc(C(=O)/C=C/c2ccc(O)cc2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C22H24O9,pos_1_1sodium,432.14203234799993,IOHGFLXNNQOTLM,Shikimates and Phenylpropanoids,Flavonoids,Chalcones,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2686,2963,-1,,,,0.0,MS1_match,WLJVNTCWHIRURA-UHFFFAOYSA-N,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",O=C(O)CCCCCC(=O)O,C7H12O4,pos_2MHNH3,160.073558864,WLJVNTCWHIRURA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2687,2963,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-LURJTMIESA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1",C[C@](O)(CCO)CC(=O)O,C6H12O4,pos_2MHCH3CN,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2688,2963,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)",CC(O)(CCO)CC(=O)O,C6H12O4,pos_2MHCH3CN,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2689,2963,-1,,,,0.0,MS1_match,JWFRNGYBHLBCMB-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3",CC(O)C(O)C(O)CC=O,C6H12O4,pos_2MHCH3CN,148.073558864,JWFRNGYBHLBCMB,Carbohydrates,Saccharides,Monosaccharides,Erysimum perofskianum,888138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum perofskianum'],6,0,6.0
2690,2961,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.0,MS1_match,AXDNONFPXLVMOY-UHFFFAOYSA-N,"InChI=1S/C19H30O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,14-17H,3,5-7,9-13H2,1-2H3",CCC=CCC1C(=O)C=CC1CCCCCCCC(=O)OC,C19H30O3,pos_1_1proton1ethylamine,306.21949482,AXDNONFPXLVMOY,Fatty acids,Octadecanoids,12-oxophytodienoic acid metabolites,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
2691,2960,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_2MFe,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
2692,2960,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_2MFe,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
2693,2960,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
2694,2960,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
2695,2960,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_2MFe,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
2696,2960,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_2MFe,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
2697,2960,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0
2698,2960,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
2699,2960,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
2700,2960,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0
2701,2960,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
2702,2960,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
2703,2958,-1,,,,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1proton1ammonium,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2704,2958,-1,,,,0.0,MS1_match,UGAGPNKCDRTDHP-UHFFFAOYSA-N,"InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)",O=C(O)CCCCCCCCCCCCCCCO,C16H32O3,pos_1_1proton1acetonitrile,272.235144884,UGAGPNKCDRTDHP,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2705,2956,29,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.5929537,ISDB,DBHKHNGBVGWQJE-USWSLJGRSA-N,"InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C23H44NO7P,,477.285539378,DBHKHNGBVGWQJE,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,7.871814727783203
2706,2955,834,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.35769552,ISDB,,,,,,,YWKXGZMBSICNNL,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.4307820796966553
2707,2954,-1,,,,0.0,MS1_match,PBUKNNGDHZLXKG-RTGJMWHTSA-N,"InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7-,8-,9-,11-,12-/m0/s1",C[C@@H]1O[C@H](O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,C12H18O10,pos_1_1proton1ammonium,322.089996776,PBUKNNGDHZLXKG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2708,2954,-1,,,,0.0,MS1_match,PBUKNNGDHZLXKG-VGTJAOMCSA-N,"InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7+,8+,9+,11-,12+/m0/s1",C[C@@H]1O[C@H](O)[C@H](O[C@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,C12H18O10,pos_1_1proton1ammonium,322.089996776,PBUKNNGDHZLXKG,Carbohydrates,Saccharides,Disaccharides,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
2709,2953,418,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,KIHBGTRZFAVZRV-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",CCCCCCCCCCCCCCCCC(O)C(=O)O,C18H36O3,pos_1_1proton1ammonium,300.266445012,KIHBGTRZFAVZRV,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2710,2953,418,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,VLHZUYUOEGBBJB-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)",O=C(O)CCCCCCCCCCCCCCCCCO,C18H36O3,pos_1_1proton1ammonium,300.266445012,VLHZUYUOEGBBJB,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2711,2953,418,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,UGAGPNKCDRTDHP-UHFFFAOYSA-N,"InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)",O=C(O)CCCCCCCCCCCCCCCO,C16H32O3,pos_1_1proton1ethylamine,272.235144884,UGAGPNKCDRTDHP,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2712,2951,-1,,,,0.0,MS1_match,KPWVOGVVWHEBEG-UHFFFAOYSA-N,"InChI=1S/C10H23NO2S/c1-14(12,13)10-8-6-4-2-3-5-7-9-11/h2-11H2,1H3",CS(=O)(=O)CCCCCCCCCN,C10H23NO2S,pos_2MH,221.144949976,KPWVOGVVWHEBEG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
2713,2950,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SGRRPSBKBJVKJE-UHFFFAOYSA-N,"InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3",COc1cc(C2Oc3c(OC)cc(C=CCO)cc3C2CO)cc(OC)c1O,C21H24O7,pos_1_1proton1methanol,388.1522031079999,SGRRPSBKBJVKJE,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2714,2950,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SGRRPSBKBJVKJE-UHFFFAOYSA-N,"InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3",COc1cc(C2Oc3c(OC)cc(C=CCO)cc3C2CO)cc(OC)c1O,C21H24O7,pos_1_1proton1methanol,388.1522031079999,SGRRPSBKBJVKJE,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2715,2950,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,VJOBNGRIBLNUKN-ITZZLVQVSA-N,"InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21?/m0/s1",COc1cc([C@H]2OC[C@@H]3C(c4cc(OC)c(O)c(OC)c4)OC[C@H]23)ccc1O,C21H24O7,pos_1_1proton1methanol,388.1522031079999,VJOBNGRIBLNUKN,Shikimates and Phenylpropanoids,Lignans,Furofuranoid lignans,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2716,2950,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,VJOBNGRIBLNUKN-ITZZLVQVSA-N,"InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21?/m0/s1",COc1cc([C@H]2OC[C@@H]3C(c4cc(OC)c(O)c(OC)c4)OC[C@H]23)ccc1O,C21H24O7,pos_1_1proton1methanol,388.1522031079999,VJOBNGRIBLNUKN,Shikimates and Phenylpropanoids,Lignans,Furofuranoid lignans,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2717,2948,-1,,,,0.0,MS1_match,PUEDDPCUCPRQNY-ZYUZMQFOSA-O,"InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1",O=C(O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,C11H14NO6+,pos_1_1proton1isopropanol,256.08156358809003,PUEDDPCUCPRQNY,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2718,2948,-1,,,,0.0,MS1_match,GOZCEKPKECLKNO-RKQHYHRCSA-N,"InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1",CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H18O7,pos_1_1proton1ammonium,298.105252916,GOZCEKPKECLKNO,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2719,2947,113,Fatty acids,Fatty amides,N-acyl amines,0.0,MS1_match,CBYQHFBHSMAGBU-UHFFFAOYSA-N,"InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)",CCCCCCCCCCCCCCC(=O)NCc1ccccc1,C22H37NO,pos_1_minus1proton2sodium,331.287514804,CBYQHFBHSMAGBU,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
2720,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2721,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
2722,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2723,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2724,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2725,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
2726,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
2727,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2728,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
2729,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
2730,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
2731,2944,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
2732,2944,-1,,,,0.0,MS1_match,FVMVDYHTVNKQIF-UHFFFAOYSA-N,"InChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3",COc1cc(C(O)C(CO)Oc2cc3oc(=O)ccc3cc2OC)ccc1O,C20H20O8,pos_2_2proton,388.1158176,FVMVDYHTVNKQIF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2733,2944,-1,,,,0.0,MS1_match,ORHBXUUXSCNDEV-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H",O=c1ccc2ccc(O)cc2o1,C9H6O3,pos_1_1proton1methanol,162.031694052,ORHBXUUXSCNDEV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2734,2941,-1,,,,0.56027687,ISDB,KLFMLBSZQZVKDC-JMJILCHISA-N,"InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+/t16-/m0/s1",CC[C@H](O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O,C18H28O4,,308.198759376,KLFMLBSZQZVKDC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,8.24110746383667
2735,2940,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1isopropanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
2736,2940,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-LNVDRNJUSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1",O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,C7H12O6,pos_1_1proton1isopropanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2737,2940,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1isopropanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2738,2938,-1,,,,0.0,MS1_match,HRAXJWRHSUTMCS-UHFFFAOYSA-N,"InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3",C=CCc1cc(OC)c(OC)c(OC)c1OC,C13H18O4,pos_1_1proton2acetonitrile,238.120509056,HRAXJWRHSUTMCS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2739,2937,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,RDZNZFGKEVDNPK-UHFFFAOYSA-N,"InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)",CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O,C8H10N4O4,pos_1_1sodium,226.0702048,RDZNZFGKEVDNPK,Alkaloids,Anthranilic acid alkaloids,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2740,2935,52,Amino acids and Peptides,Small peptides,Aminoacids,0.53794557,ISDB,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.151782274246216
2741,2932,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3075413,ISDB,VMPLEBOKYLVHTO-UHFFFAOYSA-N,"InChI=1S/C10H21NO2S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H2,11,12)",C[S+]([O-])CCCCCCCCC(N)=O,C10H21NO2S,,219.129299912,VMPLEBOKYLVHTO,Fatty acids,Fatty amides,Primary amides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,7.730165243148804
2742,2931,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-YIYNPQHWSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m0/s1",COc1cc([C@@H](O)[C@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1sodium,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
2743,2931,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-ONEGZZNKSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+",COc1cc(C(O)C(CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1sodium,376.152203108,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2744,2931,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-WGLWSTOQSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m1/s1",COc1cc([C@H](O)[C@@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1sodium,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0
2745,2931,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-YIYNPQHWSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m0/s1",COc1cc([C@@H](O)[C@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1sodium,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
2746,2931,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-ONEGZZNKSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+",COc1cc(C(O)C(CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1sodium,376.152203108,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2747,2931,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-WGLWSTOQSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m1/s1",COc1cc([C@H](O)[C@@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1sodium,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0
2748,2931,-1,,,,0.0,MS1_match,QPTMXJUPAZKGLJ-AARAPKBOSA-N,"InChI=1S/C20H24O7/c1-26-17-10-13(4-3-9-21)5-7-15(17)20(25,12-22)19(24)14-6-8-16(23)18(11-14)27-2/h3-8,10-11,19,21-25H,9,12H2,1-2H3/b4-3+/t19?,20-/m0/s1",COc1cc(C(O)[C@](O)(CO)c2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1sodium,376.152203108,QPTMXJUPAZKGLJ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
2749,2931,-1,,,,0.0,MS1_match,MWQRAOGWLXTMIC-AFHBHXEDSA-N,"InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1",COc1cc([C@@H](O)[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O,C20H24O7,pos_1_1sodium,376.1522031079999,MWQRAOGWLXTMIC,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0
2750,2931,-1,,,,0.0,MS1_match,MWQRAOGWLXTMIC-AFHBHXEDSA-N,"InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1",COc1cc([C@@H](O)[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O,C20H24O7,pos_1_1sodium,376.1522031079999,MWQRAOGWLXTMIC,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0
2751,2931,-1,,,,0.0,MS1_match,XNMLTBUWDJZKPW-UHFFFAOYSA-N,"InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)22)7-14-10-27-19(20(14,24)11-21)13-4-6-16(23)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3",COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2(O)CO)ccc1O,C20H24O7,pos_1_1sodium,376.152203108,XNMLTBUWDJZKPW,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
2752,2931,-1,,,,0.0,MS1_match,XNMLTBUWDJZKPW-UHFFFAOYSA-N,"InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)22)7-14-10-27-19(20(14,24)11-21)13-4-6-16(23)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3",COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2(O)CO)ccc1O,C20H24O7,pos_1_1sodium,376.152203108,XNMLTBUWDJZKPW,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
2753,2930,413,Polyketides,Coumarins,Simple coumarins,0.0,MS1_match,ILEDWLMCKZNDJK-UHFFFAOYSA-N,"InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H",O=c1ccc2cc(O)c(O)cc2o1,C9H6O4,pos_1_1proton,178.026608672,ILEDWLMCKZNDJK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2754,2928,178,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.7936825,ISDB,NYFGVUCTLCDUFF-SKCDSABHSA-N,"InChI=1S/C25H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(30-5)23-31-21-24(27)22-33-34(28,29)32-20-19-26(2,3)4/h16-17,24-25,27H,6-15,18-23H2,1-5H3/t24-,25?/m0/s1",CCCCCCCCCCCC=CCC(COC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C)OC,C25H52NO7P,,509.348139634,NYFGVUCTLCDUFF,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Spirastrella abata,2839199.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Clionaida'],['Spirastrellidae'],['Unknown'],['Spirastrella'],['Spirastrella abata'],2,3,6.674730062484741
2755,2927,151,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1isopropanol,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2756,2927,151,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1isopropanol,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2757,2926,114,Polyketides,Phloroglucinols,Acyl phloroglucinols,0.47961703,ISDB,ITFCUIPADMFOMI-CNAIPYSRSA-N,"InChI=1S/C20H28O8/c1-6-9(2)20(26)19(5,17(24)25)14-12(28-20)8-18(4)13(21)7-11(27-18)10(3)15(22)16(14)23/h7,9,12,14-16,22-23,26H,3,6,8H2,1-2,4-5H3,(H,24,25)/t9-,12+,14+,15+,16+,18+,19-,20-/m1/s1",C=C1C2=CC(=O)[C@](C)(C[C@@H]3O[C@](O)([C@H](C)CC)[C@@](C)(C(=O)O)[C@@H]3[C@H](O)[C@H]1O)O2,C20H28O8,,396.178417856,ITFCUIPADMFOMI,Polyketides,Meroterpenoids,,Eremanthus arboreus,5794931.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Vernonieae'],['Eremanthus'],['Eremanthus arboreus'],4,1,6.418468117713928
2758,2925,-1,,,,0.0,MS1_match,HWMGTNOVUDIKRE-UWVGGRQHSA-N,"InChI=1S/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C13H16N2O5,pos_1_minus1proton1magnesium,280.105921612,HWMGTNOVUDIKRE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2759,2924,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1sodium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2760,2924,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1sodium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2761,2924,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2762,2924,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2763,2924,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1sodium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2764,2924,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1sodium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2765,2924,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2766,2924,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2767,2924,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2768,2924,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2769,2924,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2770,2924,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2771,2923,184,Alkaloids,Naphthalenes,Naphthalenones,0.0,MS1_match,FGCBPQOUONXDAL-OVHRRVLLSA-N,"InChI=1S/C11H20O6S/c12-4-7-8(13)9(14)10(15)11(17-7)16-6-2-1-3-18-5-6/h6-15H,1-5H2/t6-,7+,8+,9-,10+,11+/m0/s1",OC[C@H]1O[C@@H](O[C@H]2CCCSC2)[C@H](O)[C@@H](O)[C@@H]1O,C11H20O6S,pos_1_1proton1ethylamine,280.09805936,FGCBPQOUONXDAL,Alkaloids,,,Eutrema salsugineum,711300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema salsugineum'],6,1,6.5
2772,2921,-1,,,,0.0,MS1_match,HOMYIYLRRDTKAA-UHFFFAOYSA-N,"InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)",CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC,C40H75NO9,pos_1_1proton1isopropanol,713.54418298,HOMYIYLRRDTKAA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2773,2920,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,VAFNMNRKDDAKRM-LLVKDONJSA-N,"InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1",O=C(O)C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C14H14N2O5,pos_1_1proton,290.090271548,VAFNMNRKDDAKRM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2774,2918,-1,,,,0.0,MS1_match,UQCOPGRRWQCCFR-BFMVXSJESA-N,"InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-13(22)8-12(14)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1",O=C(OCc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,C20H22O9,pos_1_minus1proton2sodium,406.1263822839998,UQCOPGRRWQCCFR,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
2775,2918,-1,,,,0.0,MS1_match,XRKODJJSPSPDGM-UMMCILCDSA-N,"InChI=1S/C10H11N6O9P/c11-9-13-6-3(7(18)14-9)12-10(16(19)20)15(6)8-4(17)5-2(24-8)1-23-26(21,22)25-5/h2,4-5,8,17H,1H2,(H,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1",N=c1nc(O)c2nc([N+](=O)[O-])n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1,C10H11N6O9P,pos_1_1proton1isopropanol,390.032512562,XRKODJJSPSPDGM,Alkaloids,Pseudoalkaloids,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2776,2916,-1,,,,0.7441642,ISDB,DZTHIGRZJZPRDV-UHFFFAOYSA-N,"InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)",CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,C13H14N2O3,,246.100442308,DZTHIGRZJZPRDV,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.976656913757324
2777,2915,-1,,,,0.0,MS1_match,WTTJVINHCBCLGX-NQLNTKRDSA-N,"InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC,C19H34O2,pos_2_1magnesium,294.255880328,WTTJVINHCBCLGX,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
2778,2914,-1,,,,0.0,MS1_match,CSWLXNNNLVVXKD-ZIBVGKFXSA-N,"InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,30-16-,31-15-/t23-,24-,41+,42+/m1/s1",C[C@@]1(CC(=O)O)C2=N/C(=C\c3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)/C=C3\N/C(=C\2)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)[C@H]1CCC(=O)O,C42H48N4O16,pos_1_1proton,864.306531456,CSWLXNNNLVVXKD,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2779,2908,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1potassium,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2780,2908,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1potassium,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
2781,2908,-1,,,,0.0,MS1_match,ZOWGLPBEORHEPX-WBMJQRKESA-N,"InChI=1S/C17H16O6/c1-22-15-6-10(2-3-13(15)20)16-12(8-19)11-4-9(7-18)5-14(21)17(11)23-16/h2-7,12,16,19-21H,8H2,1H3/t12-,16+/m1/s1",COc1cc([C@@H]2Oc3c(O)cc(C=O)cc3[C@H]2CO)ccc1O,C17H16O6,pos_1_1sodium,316.094688232,ZOWGLPBEORHEPX,Shikimates and Phenylpropanoids,Lignans,Minor lignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
2782,2906,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2783,2906,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
2784,2906,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2785,2906,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
2786,2906,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1sodium,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2787,2906,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2788,2906,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
2789,2906,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1sodium,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
2790,2905,19,Fatty acids,Sphingolipids,Sphingoid bases,0.57872105,ISDB,WQUFOQOJRNRZNB-JVSIQZEQSA-N,"InChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h3,10-11,15-16,18H,1,4-9,12-14,17H2,2H3/b11-10-/t15-,16+/m0/s1",C=CCCCCCC/C=C\CCC[C@@H](O)[C@H](C)N,C16H31NO,,253.240564612,WQUFOQOJRNRZNB,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,5.814884185791016
2791,2904,-1,,,,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1sodium,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
2792,2904,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_1_1sodium,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2793,2904,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_1_1sodium,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2794,2903,-1,,,,0.4823503,ISDB,OAYBZGPDRAMDNF-UHFFFAOYSA-N,"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h5,7-8H,4,6H2,1-3H3",CC1CC=C(C(C)C)C(=O)C1,C10H16O,,152.120115132,OAYBZGPDRAMDNF,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,7.929401159286499
2795,2902,-1,,,,0.4838709,ISDB,NXAZUISXFULFFN-RZTVOSEPSA-N,"InChI=1S/C24H42O8/c25-18-19-21(28)22(29)23(30)24(32-19)31-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(26)27/h1-2,5,7,19,21-25,28-30H,3-4,6,8-18H2,(H,26,27)/b2-1-,7-5-/t19-,21-,22+,23-,24?/m1/s1",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C24H42O8,,458.287968304,NXAZUISXFULFFN,,,,Pergularia tomentosa,706034.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Apocynaceae'],['Asclepiadeae'],['Pergularia'],['Pergularia tomentosa'],4,0,5.9354835748672485
2796,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2797,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2798,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2799,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2800,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-UHFFFAOYSA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)",CC(=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.154268772,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
2801,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2802,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2803,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2804,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-HNNGNKQASA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.1542687719999,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2805,2900,-1,,,,0.0,MS1_match,GOSWTRUMMSCNCW-UHFFFAOYSA-N,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)",CC(=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O)CO,C15H21N5O5,pos_2_2proton3acetonitrile,351.154268772,GOSWTRUMMSCNCW,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
2806,2899,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2807,2899,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
2808,2899,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2809,2899,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2810,2899,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
2811,2899,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
2812,2899,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5
2813,2899,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
2814,2899,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
2815,2899,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
2816,2899,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
2817,2899,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5
2818,2899,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5
2819,2899,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,3,7.5
2820,2899,841,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,AAKKARXDZDUXHU-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-9-6-7(3-4-10(13)16-2)5-8(12)11(9)14/h3-6,12,14H,1-2H3",COC(=O)C=Cc1cc(O)c(O)c(OC)c1,C11H12O5,pos_1_1proton1acetonitrile,224.068473484,AAKKARXDZDUXHU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
2821,2897,204,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,3,4.84011435508728
2822,2897,204,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Rhizoclonium hieroglyphicum,871596.0,['Eukaryota'],['Archaeplastida'],['Chlorophyta'],['Ulvophyceae'],['Cladophorales'],['Cladophoraceae'],['Unknown'],['Rhizoclonium'],['Rhizoclonium hieroglyphicum'],1,3,4.84011435508728
2823,2897,204,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Beauveria bassiana,859705.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Hypocreales'],['Cordycipitaceae'],['Unknown'],['Beauveria'],['Beauveria bassiana'],1,3,4.84011435508728
2824,2897,204,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Equisetum telmateia,93158.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Polypodiopsida'],['Equisetales'],['Equisetaceae'],['Unknown'],['Equisetum'],['Equisetum telmateia'],1,3,4.84011435508728
2825,2897,204,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Asparagus officinalis,748359.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Asparagaceae'],['Unknown'],['Asparagus'],['Asparagus officinalis'],1,3,4.84011435508728
2826,2897,204,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Annona glabra,209798.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Annoneae'],['Annona'],['Annona glabra'],1,3,4.84011435508728
2827,2897,204,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Cannabis sativa,84004.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Cannabaceae'],['Unknown'],['Cannabis'],['Cannabis sativa'],1,3,4.84011435508728
2828,2897,204,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],1,3,4.84011435508728
2829,2897,204,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,3,4.84011435508728
2830,2897,204,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,3,4.84011435508728
2831,2897,204,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Mangifera indica,807634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Anacardiaceae'],['Unknown'],['Mangifera'],['Mangifera indica'],1,3,4.84011435508728
2832,2897,204,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Panax ginseng,524063.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Araliaceae'],['Unknown'],['Panax'],['Panax ginseng'],1,3,4.84011435508728
2833,2897,204,Fatty acids,Fatty amides,Primary amides,0.5850286,ISDB,HSEMFIZWXHQJAE-UHFFFAOYSA-N,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(N)=O,C16H33NO,,255.256214676,HSEMFIZWXHQJAE,Fatty acids,Fatty amides,Primary amides,Pseudo-nitzschia multistriata,252626.0,['Eukaryota'],['Unknown'],['Bacillariophyta'],['Bacillariophyceae'],['Unknown'],['Unknown'],['Unknown'],['Pseudo-nitzschia'],['Pseudo-nitzschia multistriata'],1,3,4.84011435508728
2834,2896,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.6781968,ISDB,,,,,,,NEGQHKSYEYVFTD,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.71278715133667
2835,2895,-1,,,,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_2MK,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2836,2895,-1,,,,0.0,MS1_match,RWZYAGGXGHYGMB-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",Nc1ccccc1C(=O)O,C7H7NO2,pos_2MK,137.047678464,RWZYAGGXGHYGMB,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2837,2895,-1,,,,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_2MK,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2838,2895,-1,,,,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_2MK,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2839,2894,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,BBIXOODYWPFNDT-CIUDSAMLSA-N,"InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,C11H20N2O3,pos_1_1proton,228.1473925,BBIXOODYWPFNDT,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2840,2893,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
2841,2893,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
2842,2893,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2843,2893,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2844,2893,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
2845,2893,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
2846,2893,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
2847,2893,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2848,2893,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
2849,2893,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
2850,2893,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2851,2893,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
2852,2892,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.28039366,ISDB,SBZWTSHAFILOTE-QLFBSQMISA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,2,8.121574640274048
2853,2892,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.28039366,ISDB,SBZWTSHAFILOTE-KKUMJFAQSA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15-/m0/s1",Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,8.121574640274048
2854,2891,-1,,,,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2855,2891,-1,,,,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,0,6.0
2856,2891,-1,,,,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2857,2891,-1,,,,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
2858,2891,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2859,2891,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2860,2890,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_1_1proton,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2861,2889,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5
2862,2889,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5
2863,2889,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
2864,2889,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2865,2889,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2866,2889,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
2867,2889,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2868,2889,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
2869,2887,-1,,,,0.0,MS1_match,JUUBCHWRXWPFFH-UHFFFAOYSA-N,"InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2",OCCc1ccc(O)c(O)c1,C8H10O3,pos_1_1proton1ethylamine,154.06299418,JUUBCHWRXWPFFH,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2870,2887,-1,,,,0.0,MS1_match,MWOMNLDJNQWJMK-UHFFFAOYSA-N,"InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3",COc1cc(CCCO)ccc1O,C10H14O3,pos_1_1proton1ammonium,182.094294308,MWOMNLDJNQWJMK,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2871,2885,219,Carbohydrates,Flavonoids,Dihydroflavonols,0.0,MS1_match,JWYULKXTGMJKKM-JKSUJKDBSA-N,"InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16+/m0/s1",COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)ccc1O,C16H14O7,pos_1_1proton1methanol,318.073952788,JWYULKXTGMJKKM,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5
2872,2882,-1,,,,0.0,MS1_match,FVMVDYHTVNKQIF-UHFFFAOYSA-N,"InChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3",COc1cc(C(O)C(CO)Oc2cc3oc(=O)ccc3cc2OC)ccc1O,C20H20O8,pos_1_minus1proton1magnesium,388.1158176,FVMVDYHTVNKQIF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2873,2880,19,Fatty acids,Sphingolipids,Sphingoid bases,0.82648885,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,4.805955410003662
2874,2880,19,Fatty acids,Sphingolipids,Sphingoid bases,0.82648885,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,1,4.805955410003662
2875,2879,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,PBUKNNGDHZLXKG-RTGJMWHTSA-N,"InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7-,8-,9-,11-,12-/m0/s1",C[C@@H]1O[C@H](O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,C12H18O10,pos_1_1proton1isopropanol,322.089996776,PBUKNNGDHZLXKG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
2876,2879,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,PBUKNNGDHZLXKG-VGTJAOMCSA-N,"InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7+,8+,9+,11-,12+/m0/s1",C[C@@H]1O[C@H](O)[C@H](O[C@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,C12H18O10,pos_1_1proton1isopropanol,322.089996776,PBUKNNGDHZLXKG,Carbohydrates,Saccharides,Disaccharides,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
2877,2876,237,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.6576899,ISDB,AUNGANRZJHBGPY-SCRDCRAPSA-N,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,C17H20N4O6,,376.13828436,AUNGANRZJHBGPY,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,8.630759716033936
2878,2876,237,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.6576899,ISDB,AUNGANRZJHBGPY-SCRDCRAPSA-N,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,C17H20N4O6,,376.13828436,AUNGANRZJHBGPY,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.630759716033936
2879,2875,-1,,,,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1proton1ethylamine,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
2880,2872,46,Alkaloids,Fatty acyls,Hydrocarbons,0.4426743,ISDB,GMTGCIAJHZEUNB-UHFFFAOYSA-N,"InChI=1S/C14H17N/c1-2-3-4-8-13-11-10-12-7-5-6-9-14(12)15-13/h5-7,9-11H,2-4,8H2,1H3",CCCCCc1ccc2ccccc2n1,C14H17N,,199.136099544,GMTGCIAJHZEUNB,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Angostura bracteata,348243.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Angostura'],['Angostura bracteata'],4,1,6.270697236061096
2881,2872,46,Alkaloids,Fatty acyls,Hydrocarbons,0.4426743,ISDB,GMTGCIAJHZEUNB-UHFFFAOYSA-N,"InChI=1S/C14H17N/c1-2-3-4-8-13-11-10-12-7-5-6-9-14(12)15-13/h5-7,9-11H,2-4,8H2,1H3",CCCCCc1ccc2ccccc2n1,C14H17N,,199.136099544,GMTGCIAJHZEUNB,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Angostura longiflora,6125790.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Angostura'],['Angostura longiflora'],4,1,6.270697236061096
2882,2868,89,Amino acids and Peptides,Coumarins,Simple phenolic acids,0.0,MS1_match,CFFZDZCDUFSOFZ-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",O=C(O)Cc1ccc(O)c(O)c1,C8H8O4,pos_1_1proton1acetonitrile,168.042258736,CFFZDZCDUFSOFZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2883,2868,89,Amino acids and Peptides,Coumarins,Simple phenolic acids,0.0,MS1_match,IGMNYECMUMZDDF-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",O=C(O)Cc1cc(O)ccc1O,C8H8O4,pos_1_1proton1acetonitrile,168.042258736,IGMNYECMUMZDDF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2884,2867,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ammonium,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2885,2867,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ammonium,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
2886,2867,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ammonium,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2887,2867,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QJVXKWHHAMZTBY-GCPOEHJPSA-N,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H24O9,pos_1_1proton1ammonium,372.142032348,QJVXKWHHAMZTBY,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
2888,2864,41,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.21168563,ISDB,ZZMRRHANYHOIDL-ZAOJPUBHSA-N,"InChI=1S/C19H30O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-13,15-18,20-21,23-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C[C@H](O)C1=O,C19H30O8,,386.19406792,ZZMRRHANYHOIDL,Terpenoids,Apocarotenoids,Megastigmanes,Staphylea bumalda,280397.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Crossosomatales'],['Staphyleaceae'],['Unknown'],['Staphylea'],['Staphylea bumalda'],4,0,4.846742510795593
2889,2863,-1,,,,0.0,MS1_match,OVRNDRQMDRJTHS-FMDGEEDCSA-N,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,C8H15NO6,pos_1_1proton1isopropanol,221.0899372,OVRNDRQMDRJTHS,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2890,2863,-1,,,,0.0,MS1_match,MBLBDJOUHNCFQT-LXGUWJNJSA-N,"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1",CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,C8H15NO6,pos_1_1proton1isopropanol,221.0899372,MBLBDJOUHNCFQT,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2891,2863,-1,,,,0.0,MS1_match,NPGNOVNWUSPMDP-HLLBOEOZSA-N,"InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1",CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,C21H33N3O5S,pos_2_2proton3acetonitrile,439.214092156,NPGNOVNWUSPMDP,Amino acids and Peptides,β-lactams,Penicillins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2892,2860,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.7532329,ISDB,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.51293158531189
2893,2858,409,Alkaloids,Ornithine alkaloids,Polyamines,0.7766933,ISDB,ATHGHQPFGPMSJY-UHFFFAOYSA-N,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",NCCCCNCCCN,C7H19N3,,145.15789760799998,ATHGHQPFGPMSJY,Alkaloids,Ornithine alkaloids,Polyamines,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,3,9.606773138046265
2894,2858,409,Alkaloids,Ornithine alkaloids,Polyamines,0.7766933,ISDB,ATHGHQPFGPMSJY-UHFFFAOYSA-N,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",NCCCCNCCCN,C7H19N3,,145.15789760799998,ATHGHQPFGPMSJY,Alkaloids,Ornithine alkaloids,Polyamines,Galleria mellonella,952256.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Pyralidae'],['Unknown'],['Galleria'],['Galleria mellonella'],5,3,9.606773138046265
2895,2854,-1,,,,0.0,MS1_match,KPWVOGVVWHEBEG-UHFFFAOYSA-N,"InChI=1S/C10H23NO2S/c1-14(12,13)10-8-6-4-2-3-5-7-9-11/h2-11H2,1H3",CS(=O)(=O)CCCCCCCCCN,C10H23NO2S,pos_1_1proton1acetonitrile,221.144949976,KPWVOGVVWHEBEG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
2896,2854,-1,,,,0.0,MS1_match,AUWQPTCUIRSWGE-UHFFFAOYSA-N,"InChI=1S/C12H26N2O2S/c1-11(2)14-12(15)13-9-7-5-4-6-8-10-17(3)16/h11H,4-10H2,1-3H3,(H2,13,14,15)",CC(C)NC(=O)NCCCCCCC[S+](C)[O-],C12H26N2O2S,pos_1_1proton,262.171499072,AUWQPTCUIRSWGE,Alkaloids,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,6.0
2897,2852,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,CWNIQCOMWQROPA-RMPJHFDMSA-N,"InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16-/m1/s1",OC[C@H]1O[C@H](S/C(Cc2c[nH]c3ccccc23)=N\O)[C@H](O)[C@@H](O)[C@@H]1O,C16H20N2O6S,pos_1_1sodium,368.10420736,CWNIQCOMWQROPA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2898,2851,-1,,,,0.0,MS1_match,UMZFQCHAQFPSIV-QJLVSEQISA-N,"InChI=1S/C23H24O9/c1-31-13-4-2-10(3-5-13)11-6-12-8-15(26)18(20(28)17(12)14(25)7-11)23-22(30)21(29)19(27)16(9-24)32-23/h2-5,7-8,16,19,21-24,26-30H,6,9H2,1H3/t16-,19-,21+,22-,23+/m1/s1",COc1ccc(C2=CC(=O)c3c(cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3O)C2)cc1,C23H24O9,pos_1_1sodium,444.142032348,UMZFQCHAQFPSIV,Polyketides,Polycyclic aromatic polyketides,Anthraquinones and anthrones,Eutrema salsugineum,711300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema salsugineum'],6,0,6.0
2899,2849,5,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,PWAKELUEEHWVFQ-LBPRGKRZSA-N,"InChI=1S/C12H22O5S/c1-18-8-6-4-2-3-5-7-12(17,11(15)16)9-10(13)14/h17H,2-9H2,1H3,(H,13,14)(H,15,16)/t12-/m0/s1",CSCCCCCCC[C@](O)(CC(=O)O)C(=O)O,C12H22O5S,pos_1_1proton1acetonitrile,278.118794804,PWAKELUEEHWVFQ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2900,2847,46,Alkaloids,Fatty acyls,Hydrocarbons,0.39151573,ISDB,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.566062927246094
2901,2847,46,Alkaloids,Fatty acyls,Hydrocarbons,0.39151573,ISDB,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,7.566062927246094
2902,2846,-1,,,,0.21840449,ISDB,BLFKVICPDXPVLY-CNVLMCTBSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20-,30-28+/t34-,35+,36+,37+,38-,39-,40+,42+/m0/s1",CCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.575483108,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Psychotria correae,271481.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Psychotrieae'],['Psychotria'],['Psychotria correae'],4,0,4.873617947101593
2903,2846,-1,,,,0.21840449,ISDB,BLFKVICPDXPVLY-RROCYFHJSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20-,30-28+/t34-,35+,36?,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Arisaema amurense,727020.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Alismatales'],['Araceae'],['Arisaemateae'],['Arisaema'],['Arisaema amurense'],4,0,4.873617947101593
2904,2846,-1,,,,0.21840449,ISDB,BLFKVICPDXPVLY-IWNRCQDLSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Pontederia africana,7586470.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Commelinales'],['Pontederiaceae'],['Unknown'],['Pontederia'],['Pontederia africana'],4,0,4.873617947101593
2905,2846,-1,,,,0.21840449,ISDB,BLFKVICPDXPVLY-IWNRCQDLSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Monochoria africana,3945887.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Commelinales'],['Pontederiaceae'],['Unknown'],['Monochoria'],['Monochoria africana'],4,0,4.873617947101593
2906,2846,-1,,,,0.21840449,ISDB,BLFKVICPDXPVLY-IWNRCQDLSA-N,"InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1",CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC,C42H79NO9,,741.5754831079998,BLFKVICPDXPVLY,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Monochoria vaginalis,775192.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Commelinales'],['Pontederiaceae'],['Unknown'],['Monochoria'],['Monochoria vaginalis'],4,0,4.873617947101593
2907,2843,46,Alkaloids,Fatty acyls,Hydrocarbons,0.6269325,ISDB,,,,,,,ZCOMDMLFHXSIDE,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.507730007171631
2908,2842,481,Terpenoids,Triterpenoids,Cycloartane triterpenoids,0.20418206,ISDB,ONVBEKYLAHOXOC-FKBWSEEPSA-N,"InChI=1S/C34H51NO4/c1-7-8-18-35-28(37)13-15-34-21-33(34)17-16-31(5)25(23(3)11-9-10-22(2)20-36)12-14-32(31,6)27(33)19-26-29(34)24(4)30(38)39-26/h10,20,23,25-27,29H,4,7-9,11-19,21H2,1-3,5-6H3,(H,35,37)/b22-10+/t23-,25-,26-,27+,29-,31-,32+,33+,34-/m1/s1",C=C1C(=O)O[C@@H]2C[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@H](C)CC/C=C(\C)C=O)CC[C@@]35C)C[C@]4(CCC(=O)NCCCC)[C@H]12,C34H51NO4,,537.381809112,ONVBEKYLAHOXOC,Terpenoids,Triterpenoids,Cycloartane triterpenoids,Gardenia,840077.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Gardenieae'],['Gardenia'],['Unknown'],4,3,6.316728234291077
2909,2842,481,Terpenoids,Triterpenoids,Cycloartane triterpenoids,0.20418206,ISDB,ONVBEKYLAHOXOC-FKBWSEEPSA-N,"InChI=1S/C34H51NO4/c1-7-8-18-35-28(37)13-15-34-21-33(34)17-16-31(5)25(23(3)11-9-10-22(2)20-36)12-14-32(31,6)27(33)19-26-29(34)24(4)30(38)39-26/h10,20,23,25-27,29H,4,7-9,11-19,21H2,1-3,5-6H3,(H,35,37)/b22-10+/t23-,25-,26-,27+,29-,31-,32+,33+,34-/m1/s1",C=C1C(=O)O[C@@H]2C[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@H](C)CC/C=C(\C)C=O)CC[C@@]35C)C[C@]4(CCC(=O)NCCCC)[C@H]12,C34H51NO4,,537.381809112,ONVBEKYLAHOXOC,Terpenoids,Triterpenoids,Cycloartane triterpenoids,Calycanthus,930002.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Calycanthaceae'],['Unknown'],['Calycanthus'],['Unknown'],4,3,6.316728234291077
2910,2841,-1,,,,0.0,MS1_match,KNFFJJFEYQLINT-UHFFFAOYSA-N,"InChI=1S/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3",CSCCCCC=NO,C6H13NOS,pos_2MFe,147.071785036,KNFFJJFEYQLINT,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2911,2840,48,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.2815359,ISDB,PPUVIGSDWLRHCY-PSOPSSQASA-N,"InChI=1S/C15H20O5/c1-8-4-5-10-9(2)14(18)20-13(10)15(3,19)11(8)6-7-12(16)17/h10,13,19H,2,4-7H2,1,3H3,(H,16,17)/t10-,13+,15+/m0/s1",C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O,C15H20O5,,280.13107374,PPUVIGSDWLRHCY,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Ambrosia tenuifolia,3899842.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Ambrosia'],['Ambrosia tenuifolia'],4,0,5.126143574714661
2912,2840,48,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.2815359,ISDB,PPUVIGSDWLRHCY-PSOPSSQASA-N,"InChI=1S/C15H20O5/c1-8-4-5-10-9(2)14(18)20-13(10)15(3,19)11(8)6-7-12(16)17/h10,13,19H,2,4-7H2,1,3H3,(H,16,17)/t10-,13+,15+/m0/s1",C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O,C15H20O5,,280.13107374,PPUVIGSDWLRHCY,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Artemisia pontica,202636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia pontica'],4,0,5.126143574714661
2913,2840,48,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.2815359,ISDB,PPUVIGSDWLRHCY-PSOPSSQASA-N,"InChI=1S/C15H20O5/c1-8-4-5-10-9(2)14(18)20-13(10)15(3,19)11(8)6-7-12(16)17/h10,13,19H,2,4-7H2,1,3H3,(H,16,17)/t10-,13+,15+/m0/s1",C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O,C15H20O5,,280.13107374,PPUVIGSDWLRHCY,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Artemisia tenuifolia,7596440.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia tenuifolia'],4,0,5.126143574714661
2914,2837,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,ILAITOFTZJRIFJ-WDSKDSINSA-N,"InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/m0/s1",NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O,C10H15N3O5,pos_1_1potassium,257.10117058000003,ILAITOFTZJRIFJ,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
2915,2836,19,Fatty acids,Sphingolipids,Sphingoid bases,0.71841776,ISDB,JJTXQCMHUFFVOF-RIYZIHGNSA-N,"InChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+",CC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C,C18H30O,,262.22966558,JJTXQCMHUFFVOF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diacarnus spinipoculum,644861.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Poecilosclerida'],['Podospongiidae'],['Unknown'],['Diacarnus'],['Diacarnus spinipoculum'],2,0,4.873671054840088
2916,2834,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1proton1ammonium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
2917,2834,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1proton1ammonium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
2918,2832,163,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.46361256,ISDB,RUZPYFCFWHFTJY-DEQVHDEQSA-N,"InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-7,13H,8-12H2,1-3H3,(H,15,16)/b5-4+,7-6-",C/C=C/C=C\CCCCC(=O)NCC(C)C,C14H25NO,,223.19361442,RUZPYFCFWHFTJY,Fatty acids,Fatty amides,N-acyl amines,Acmella ciliata,7604718.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Acmella'],['Acmella ciliata'],4,1,6.354450225830078
2919,2830,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.70909774,ISDB,SPJFYYJXNPEZDW-FTJOPAKQSA-N,"InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H50NO7P,,519.3324895699999,SPJFYYJXNPEZDW,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,8.336390972137451
2920,2830,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.70909774,ISDB,SPJFYYJXNPEZDW-FTJOPAKQSA-N,"InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H50NO7P,,519.3324895699999,SPJFYYJXNPEZDW,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.336390972137451
2921,2830,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.70909774,ISDB,SPJFYYJXNPEZDW-UHFFFAOYSA-N,"InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3",CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,C26H50NO7P,,519.3324895699999,SPJFYYJXNPEZDW,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,8.336390972137451
2922,2827,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MK,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
2923,2827,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MK,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2924,2827,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MK,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2925,2826,985,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,TWVKGYNQQAUNRN-ACZMJKKPSA-N,"InChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-6(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-,7-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)O,C9H18N2O4,pos_2MK,218.126657056,TWVKGYNQQAUNRN,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2926,2824,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
2927,2824,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,1,6.5
2928,2824,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,6.5
2929,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Aquilegia formosa,883035.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Unknown'],['Aquilegia'],['Aquilegia formosa'],4,0,5.320469617843628
2930,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Ceratocephalus testiculatus,7605587.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Spilanthes'],['Ceratocephalus testiculatus'],4,0,5.320469617843628
2931,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Ranunculus japonicus,140131.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Ranunculeae'],['Ranunculus'],['Ranunculus japonicus'],4,0,5.320469617843628
2932,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Ranunculus sceleratus,747491.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Ranunculeae'],['Ranunculus'],['Ranunculus sceleratus'],4,0,5.320469617843628
2933,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Caltha palustris,387810.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Caltheae'],['Caltha'],['Caltha palustris'],4,0,5.320469617843628
2934,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Anemone multifida,896056.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Anemoneae'],['Anemone'],['Anemone multifida'],4,0,5.320469617843628
2935,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Ranunculus acris,387818.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Ranunculeae'],['Ranunculus'],['Ranunculus acris'],4,0,5.320469617843628
2936,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Trollius laxus,693537.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Adonideae'],['Trollius'],['Trollius laxus'],4,0,5.320469617843628
2937,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Thalictrum occidentale,977706.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Unknown'],['Thalictrum'],['Thalictrum occidentale'],4,0,5.320469617843628
2938,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Ranunculus pinguis,747500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Ranunculeae'],['Ranunculus'],['Ranunculus pinguis'],4,0,5.320469617843628
2939,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Actaea rubra,462245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Cimicifugeae'],['Actaea'],['Actaea rubra'],4,0,5.320469617843628
2940,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Ranunculus uncinatus,749760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Ranunculeae'],['Ranunculus'],['Ranunculus uncinatus'],4,0,5.320469617843628
2941,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Ranunculus inamoenus,645618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Ranunculeae'],['Ranunculus'],['Ranunculus inamoenus'],4,0,5.320469617843628
2942,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Halerpestes cymbalaria,744175.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Ranunculeae'],['Halerpestes'],['Halerpestes cymbalaria'],4,0,5.320469617843628
2943,2821,-1,,,,0.3301174,ISDB,TYWXNGXVSZRXNA-NVZSGMJQSA-N,"InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1,C11H16O8,,276.084517472,TYWXNGXVSZRXNA,,,,Clematis ligusticifolia,964063.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Anemoneae'],['Clematis'],['Clematis ligusticifolia'],4,0,5.320469617843628
2944,2818,371,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,MMVLVHFEKMGNDI-XXQLXNJGSA-N,"InChI=1S/C19H26O13/c20-5-9-11(22)13(24)15(26)18(30-9)29-8-3-1-7(2-4-8)17(28)32-19-16(27)14(25)12(23)10(6-21)31-19/h1-4,9-16,18-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,18-,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O13,pos_2_2proton2acetonitrile,462.1373408919998,MMVLVHFEKMGNDI,,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
2945,2817,785,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,SFJCKRJKEWLPTL-UHFFFAOYSA-N,"InChI=1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,7-8H,5,12H2,(H,13,14)(H,15,16)",NC(CC1C(=O)Nc2ccccc21)C(=O)O,C11H12N2O3,pos_2_2sodium,220.084792244,SFJCKRJKEWLPTL,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2946,2816,379,Fatty acids,Glycerolipids,Monoacylglycerols,0.7869727,ISDB,IEPGNWMPIFDNSD-UHFFFAOYSA-N,"InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3",CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO,C21H38O4,,354.277009696,IEPGNWMPIFDNSD,Fatty acids,Glycerolipids,Monoacylglycerols,Saussurea involucrata,485301.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Saussurea'],['Saussurea involucrata'],4,3,8.64789080619812
2947,2816,379,Fatty acids,Glycerolipids,Monoacylglycerols,0.7869727,ISDB,IEPGNWMPIFDNSD-UHFFFAOYSA-N,"InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3",CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO,C21H38O4,,354.277009696,IEPGNWMPIFDNSD,Fatty acids,Glycerolipids,Monoacylglycerols,Panax ginseng,524063.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Araliaceae'],['Unknown'],['Panax'],['Panax ginseng'],4,3,8.64789080619812
2948,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton2acetonitrile,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2949,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton2acetonitrile,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2950,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton2acetonitrile,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
2951,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton2acetonitrile,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2952,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton2acetonitrile,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2953,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton2acetonitrile,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
2954,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton2acetonitrile,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2955,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-UHFFFAOYSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2",O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,C15H18O9,pos_1_1proton2acetonitrile,342.095082156,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2956,2815,-1,,,,0.0,MS1_match,WQSDYZZEIBAPIN-VBQORRLJSA-N,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O9,pos_1_1proton2acetonitrile,342.0950821559999,WQSDYZZEIBAPIN,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
2957,2814,383,Fatty acids,Octadecanoids,Oxo fatty acids,0.46276775,ISDB,,,,,,,LFRJFNZVYIDSLH,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.8510710000991821
2958,2810,-1,,,,0.0,MS1_match,QHZLMUACJMDIAE-GOSISDBHSA-N,"InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C19H38O4,pos_1_1proton1acetonitrile,330.27700969599994,QHZLMUACJMDIAE,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2959,2810,-1,,,,0.0,MS1_match,QHZLMUACJMDIAE-GOSISDBHSA-N,"InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO,C19H38O4,pos_1_1proton1acetonitrile,330.27700969599994,QHZLMUACJMDIAE,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2960,2808,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.22458977,ISDB,MJGXIOUQXYXGLP-UHFFFAOYSA-N,"InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)",CSCCCCCCCC(=O)C(=O)O,C10H18O3S,,218.097665436,MJGXIOUQXYXGLP,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.398359060287476
2961,2804,-1,,,,0.4502899,ISDB,PNSJXUWAPPRSKA-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c1-3-4-9-5-6-11(10(13)7-9)14-8(2)12/h3,5-7,13H,1,4H2,2H3",C=CCc1ccc(OC(C)=O)c(O)c1,C11H12O3,,192.078644244,PNSJXUWAPPRSKA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Alpinia galanga,1063872.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Alpinia'],['Alpinia galanga'],4,0,5.801159620285034
2962,2803,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,WZXOJFDWZWNRLN-UHFFFAOYSA-N,"InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2",C=CCCCCCN=C=S,C8H13NS,pos_1_1proton1dmso,155.076870416,WZXOJFDWZWNRLN,Fatty acids,Fatty acyls,Hydrocarbons,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
2963,2801,-1,,,,0.0,MS1_match,UASRYODFRYWBRC-UUOKFMHZSA-N,"InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1",N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H]4OP(=O)(O)O[C@H]43)c2[nH]1,C10H12N5O7P,pos_1_1proton1ethylamine,345.0474343539999,UASRYODFRYWBRC,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2964,2800,-1,,,,0.0,MS1_match,UHDGCWIWMRVCDJ-XVFCMESISA-N,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1,C9H13N3O5,pos_1_1sodium1acetonitrile,243.085520516,UHDGCWIWMRVCDJ,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2965,2800,-1,,,,0.0,MS1_match,UHDGCWIWMRVCDJ-PSQAKQOGSA-N,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m0/s1",N=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)n1,C9H13N3O5,pos_1_1sodium1acetonitrile,243.085520516,UHDGCWIWMRVCDJ,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
2966,2800,-1,,,,0.0,MS1_match,VHOLZZKNEBBHTH-YUMQZZPRSA-N,"InChI=1S/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O,C11H16N4O5,pos_1_1sodium,284.112069612,VHOLZZKNEBBHTH,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
2967,2799,846,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,LXNHXLLTXMVWPM-UHFFFAOYSA-N,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",Cc1ncc(CO)c(CO)c1O,C8H11NO3,pos_1_1proton1ethylamine,169.073893212,LXNHXLLTXMVWPM,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2968,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,IJFXRHURBJZNAO-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1cccc(O)c1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,IJFXRHURBJZNAO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2969,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5
2970,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
2971,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,3,7.5
2972,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
2973,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2974,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
2975,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2976,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
2977,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5
2978,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tatarica,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,3,7.5
2979,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tataria,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,3,7.5
2980,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
2981,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,3,7.5
2982,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2983,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
2984,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
2985,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
2986,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
2987,2798,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2988,2796,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,MBDOYVRWFFCFHM-SNAWJCMRSA-N,"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+",CCC/C=C/C=O,C6H10O,pos_1_1proton1dmso,98.07316494,MBDOYVRWFFCFHM,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2989,2795,-1,,,,0.0,MS1_match,XZYIQKMSOAQJCG-UHFFFAOYSA-N,"InChI=1S/C10H20O3S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H,11,12)",C[S+]([O-])CCCCCCCCC(=O)O,C10H20O3S,pos_1_1proton1ethylamine,220.1133155,XZYIQKMSOAQJCG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2990,2795,-1,,,,0.0,MS1_match,NBXNZQFZGOQQPE-MRVPVSSYSA-N,"InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/t8-/m1/s1",CSCCCCCC[C@@H](N)C(=O)O,C9H19NO2S,pos_1_1proton1isopropanol,205.113649848,NBXNZQFZGOQQPE,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2991,2795,-1,,,,0.0,MS1_match,XVGBKWQWYRNGDG-UHFFFAOYSA-N,"InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)",CSCCCCCCCCC(N)C(=O)O,C11H23NO2S,pos_1_1proton1methanol,233.144949976,XVGBKWQWYRNGDG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2992,2793,-1,,,,0.0,MS1_match,KOWMJRJXZMEZLD-UHFFFAOYSA-N,"InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3",COc1cc(C2OCC3C(c4cc(OC)c(O)c(OC)c4)OCC23)cc(OC)c1O,C22H26O8,pos_2MMg,418.1627677919999,KOWMJRJXZMEZLD,Shikimates and Phenylpropanoids,Lignans,Furofuranoid lignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2993,2793,-1,,,,0.0,MS1_match,KOWMJRJXZMEZLD-UHFFFAOYSA-N,"InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3",COc1cc(C2OCC3C(c4cc(OC)c(O)c(OC)c4)OCC23)cc(OC)c1O,C22H26O8,pos_2MMg,418.1627677919999,KOWMJRJXZMEZLD,Shikimates and Phenylpropanoids,Lignans,Furofuranoid lignans,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2994,2793,-1,,,,0.0,MS1_match,KOWMJRJXZMEZLD-UHFFFAOYSA-N,"InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3",COc1cc(C2OCC3C(c4cc(OC)c(O)c(OC)c4)OCC23)cc(OC)c1O,C22H26O8,pos_2MMg,418.1627677919999,KOWMJRJXZMEZLD,Shikimates and Phenylpropanoids,Lignans,Furofuranoid lignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
2995,2793,-1,,,,0.0,MS1_match,KOWMJRJXZMEZLD-UHFFFAOYSA-N,"InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3",COc1cc(C2OCC3C(c4cc(OC)c(O)c(OC)c4)OCC23)cc(OC)c1O,C22H26O8,pos_2MMg,418.1627677919999,KOWMJRJXZMEZLD,Shikimates and Phenylpropanoids,Lignans,Furofuranoid lignans,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
2996,2792,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.23246005,ISDB,,,,,,,DYPPICYABYUFLB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.9298402070999146
2997,2791,19,Fatty acids,Sphingolipids,Sphingoid bases,0.64843386,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,6.093735456466675
2998,2790,82,Alkaloids,Tyrosine alkaloids,Dicarboxylic acids,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_2MFe,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
2999,2788,-1,,,,0.35830116,ISDB,KCYRZEFVHDREPK-PVBUPMEXSA-N,"InChI=1S/C37H64O5/c1-3-4-5-6-7-13-16-19-22-31-33(40-31)24-26-35-36(42-35)27-25-34-32(41-34)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)39-37(30)38/h28-29,31-36H,3-27H2,1-2H3/t29-,31-,32+,33+,34-,35-,36+/m1/s1",CCCCCCCCCC[C@H]1O[C@H]1CC[C@H]1O[C@H]1CC[C@H]1O[C@H]1CCCCCCCCCCCCC1=C[C@@H](C)OC1=O,C37H64O5,,588.475375148,KCYRZEFVHDREPK,Polyketides,Linear polyketides,Acetogenins,Uvaria chamae,340656.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Uvarieae'],['Uvaria'],['Uvaria chamae'],4,0,5.433204650878906
3000,2788,-1,,,,0.35830116,ISDB,KCYRZEFVHDREPK-RIFYHBPYSA-N,"InChI=1S/C37H64O5/c1-3-4-5-6-7-13-16-19-22-31-33(40-31)24-26-35-36(42-35)27-25-34-32(41-34)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)39-37(30)38/h28-29,31-36H,3-27H2,1-2H3/t29-,31-,32-,33-,34-,35+,36-/m1/s1",CCCCCCCCCC[C@H]1O[C@@H]1CC[C@@H]1O[C@@H]1CC[C@H]1O[C@@H]1CCCCCCCCCCCCC1=C[C@@H](C)OC1=O,C37H64O5,,588.475375148,KCYRZEFVHDREPK,Polyketides,Linear polyketides,Acetogenins,Annona rensoniana,321538.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Annoneae'],['Annona'],['Annona rensoniana'],4,0,5.433204650878906
3001,2788,-1,,,,0.35830116,ISDB,KCYRZEFVHDREPK-UHFFFAOYSA-N,"InChI=1S/C37H64O5/c1-3-4-5-6-7-13-16-19-22-31-33(40-31)24-26-35-36(42-35)27-25-34-32(41-34)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)39-37(30)38/h28-29,31-36H,3-27H2,1-2H3",CCCCCCCCCCC1OC1CCC1OC1CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O,C37H64O5,,588.475375148,KCYRZEFVHDREPK,Polyketides,Linear polyketides,Acetogenins,Annona reticulata,94924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Annoneae'],['Annona'],['Annona reticulata'],4,0,5.433204650878906
3002,2788,-1,,,,0.35830116,ISDB,KCYRZEFVHDREPK-RIFYHBPYSA-N,"InChI=1S/C37H64O5/c1-3-4-5-6-7-13-16-19-22-31-33(40-31)24-26-35-36(42-35)27-25-34-32(41-34)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)39-37(30)38/h28-29,31-36H,3-27H2,1-2H3/t29-,31-,32-,33-,34-,35+,36-/m1/s1",CCCCCCCCCC[C@H]1O[C@@H]1CC[C@@H]1O[C@@H]1CC[C@H]1O[C@@H]1CCCCCCCCCCCCC1=C[C@@H](C)OC1=O,C37H64O5,,588.475375148,KCYRZEFVHDREPK,Polyketides,Linear polyketides,Acetogenins,Annona squamosa,915056.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Annoneae'],['Annona'],['Annona squamosa'],4,0,5.433204650878906
3003,2783,132,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,pos_2MHCH3CN,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3004,2780,43,,,,0.3323798,ISDB,,,,,,,YASQSQYNAKRYLD,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.3295191526412964
3005,2779,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3006,2779,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
3007,2779,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
3008,2779,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,VRYSUGWFYFXWLB-UHFFFAOYSA-N,"InChI=1S/C9H17NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3",C[S+]([O-])CCCCCCCC#N,C9H17NOS,pos_1_1proton1dmso,187.103085164,VRYSUGWFYFXWLB,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3009,2779,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,XQZVZULJKVALRI-UHFFFAOYSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3",C[S+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1isopropanol,205.0595061,XQZVZULJKVALRI,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
3010,2779,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,XQZVZULJKVALRI-LBPRGKRZSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1",C[S@+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1isopropanol,205.0595061,XQZVZULJKVALRI,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
3011,2779,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_2_2proton1ammonium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3012,2779,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_2_2proton1ammonium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3013,2778,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.26196733,ISDB,FGIRFSQAJATKED-NBYNOWDBSA-N,"InChI=1S/C17H26O7/c1-10(3-4-11-5-7-12(22-2)8-6-11)23-17-16(21)15(20)14(19)13(9-18)24-17/h5-8,10,13-21H,3-4,9H2,1-2H3/t10-,13-,14-,15+,16-,17-/m1/s1",COc1ccc(CC[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C17H26O7,,342.167853172,FGIRFSQAJATKED,,,,Abies spectabilis,844776.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Unknown'],['Pinales'],['Pinaceae'],['Unknown'],['Abies'],['Abies spectabilis'],3,0,4.047869324684143
3014,2777,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.23268984,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,6.430759370326996
3015,2775,409,Alkaloids,Ornithine alkaloids,Polyamines,0.76651573,ISDB,ATHGHQPFGPMSJY-UHFFFAOYSA-N,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",NCCCCNCCCN,C7H19N3,,145.15789760799998,ATHGHQPFGPMSJY,Alkaloids,Ornithine alkaloids,Polyamines,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,3,9.566062927246094
3016,2775,409,Alkaloids,Ornithine alkaloids,Polyamines,0.76651573,ISDB,ATHGHQPFGPMSJY-UHFFFAOYSA-N,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",NCCCCNCCCN,C7H19N3,,145.15789760799998,ATHGHQPFGPMSJY,Alkaloids,Ornithine alkaloids,Polyamines,Galleria mellonella,952256.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Pyralidae'],['Unknown'],['Galleria'],['Galleria mellonella'],5,3,9.566062927246094
3017,2772,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.8110325,ISDB,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.74412989616394
3018,2769,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.27145416,ISDB,,,,,,,DYPPICYABYUFLB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.0858166217803955
3019,2768,709,Amino acids and Peptides,Lysine alkaloids,Aminoacids,0.0,MS1_match,BXRLWGXPSRYJDZ-VKHMYHEASA-N,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1",N#CC[C@H](N)C(=O)O,C4H6N2O2,pos_1_1proton1ethylamine,114.042927432,BXRLWGXPSRYJDZ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3020,2767,48,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IZGYIFFQBZWOLJ-UUZREKTLSA-N,"InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1",CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2,C15H20O5,pos_1_1proton,280.13107374000003,IZGYIFFQBZWOLJ,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3021,2767,48,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IZGYIFFQBZWOLJ-UUZREKTLSA-N,"InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1",CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2,C15H20O5,pos_1_1proton,280.13107374000003,IZGYIFFQBZWOLJ,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3022,2766,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1proton1methanol,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0
3023,2763,-1,,,,0.0,MS1_match,LRLNKLFTNOIZNI-LYXBDTNHSA-N,"InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1",O=C(O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O,C12H14O8,pos_1_1proton,286.068867408,LRLNKLFTNOIZNI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3024,2760,245,Shikimates and Phenylpropanoids,Small peptides,Flavanones,0.0,MS1_match,JMVXRLMOIOTWSB-UYVJFODRSA-N,"InChI=1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3/t8-,15-,18+,19+,20-,21+/m1/s1",C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O,C21H22O10,pos_1_1proton1ammonium,434.121296904,JMVXRLMOIOTWSB,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
3025,2755,-1,,,,0.0,MS1_match,DGUIKAVSMBLZCL-MKSLXUROSA-N,"InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m1/s1",C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@@H]1C,C20H28O3,pos_1_minus1proton1iron,316.203844756,DGUIKAVSMBLZCL,Terpenoids,Diterpenoids,Cassane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3026,2754,-1,,,,0.3525608,ISDB,,,,,,,IESLPZFJVNUONQ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.4102431535720825
3027,2753,623,,,,0.0,MS1_match,MQFLXLMNOHHPTC-UHFFFAOYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3",C[S+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_2MH,247.106456292,MQFLXLMNOHHPTC,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
3028,2753,623,,,,0.0,MS1_match,MQFLXLMNOHHPTC-HNNXBMFYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3/t15-/m0/s1",C[S@+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_2MH,247.106456292,MQFLXLMNOHHPTC,,,,Arabis alpina,35933.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis alpina'],6,0,6.0
3029,2751,689,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,3,7.5
3030,2751,689,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5
3031,2751,689,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,3,7.5
3032,2751,689,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5
3033,2749,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,WZNJWVWKTVETCG-YFKPBYRVSA-N,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1",N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O,C8H10N2O4,pos_2MCH3CNNa,198.0640568,WZNJWVWKTVETCG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3034,2748,13,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_1_1proton1ammonium,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
3035,2745,478,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.2303735,ISDB,GMJKBBMXRYZKEP-WYRBGLKBSA-N,"InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h16,18,38H,6-15,17,19-37H2,1-5H3/b18-16-/t38-/m1/s1",CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,C40H78NO8P,,731.546505086,GMJKBBMXRYZKEP,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,3,3.4214940071105957
3036,2742,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1sodium,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3037,2740,-1,,,,0.3174255,ISDB,QKSYRDNACIUQLX-KWARRPLOSA-N,"InChI=1S/C40H52O/c1-29(17-13-19-31(3)21-25-38-34(6)24-23-33(5)36(38)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-35(7)27-37(41)28-40(39,9)10/h11-26,37,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14?,25-21+,26-22?,29-15+,30-16?,31-19+,32-20?",CC(C=CC1=C(C)CC(O)CC1(C)C)=CC=CC(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C,C40H52O,,548.401816284,QKSYRDNACIUQLX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-π)",Agelas schmidti,693838.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Agelasida'],['Agelasidae'],['Unknown'],['Agelas'],['Agelas schmidti'],1,0,2.2697019577026367
3038,2737,-1,,,,0.0,MS1_match,NSMUHPMZFPKNMZ-PHJTYWOBSA-M,"InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51+;/m1./s1",C=Cc1c(C)c2n3c1/C=C1\N=C(/C=c4/c(C)c5c(n4[Mg]3)=C(C3=N/C(=C\2)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C(=O)OC)C5=O)C(CC)=C1C=O,C55H70MgN4O6,pos_1_1proton1methanol,906.51457766,NSMUHPMZFPKNMZ,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3039,2734,608,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,0.0,MS1_match,HASDUOHKNMHNJA-GDLVSTOPSA-N,"InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1",N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H](O)[C@H]1O,C12H17NO8,pos_1_1proton1ethylamine,303.095416504,HASDUOHKNMHNJA,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
3040,2733,61,Polyketides,Steroids,Furans,0.0,MS1_match,SVBMASFUJDIDJC-UHFFFAOYSA-N,"InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C,C28H46O4,pos_2MFe,446.339609952,SVBMASFUJDIDJC,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3041,2733,61,Polyketides,Steroids,Furans,0.0,MS1_match,SVBMASFUJDIDJC-UHFFFAOYSA-N,"InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C,C28H46O4,pos_2MFe,446.339609952,SVBMASFUJDIDJC,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3042,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)",COc1cccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3043,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
3044,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)",COn1cc(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3045,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
3046,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
3047,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
3048,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3049,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
3050,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
3051,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
3052,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)",COn1cc(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
3053,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3054,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3055,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3056,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3057,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
3058,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3059,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)",COn1cc(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3060,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3061,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,VGSOGNUJYYDTSG-KBAFKIMFSA-N,"InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)/b19-13+/t12-,14-,15+,16-,17+/m1/s1",COc1ccc2[nH]cc(C/C(=N\OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,VGSOGNUJYYDTSG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3062,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,VGSOGNUJYYDTSG-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)",COc1ccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c2c1,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,VGSOGNUJYYDTSG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3063,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
3064,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
3065,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
3066,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3067,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
3068,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
3069,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
3070,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)",COn1cc(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
3071,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3072,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3073,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3074,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-AUMBYBEBSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14+,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3075,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
3076,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
3077,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)",COn1cc(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3078,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
3079,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
3080,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
3081,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
3082,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3083,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0
3084,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
3085,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
3086,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3087,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,0,6.0
3088,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
3089,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3090,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
3091,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
3092,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3093,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)",COc1cccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
3094,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)",COc1cccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3095,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3096,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
3097,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-JMZFCNQTSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
3098,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PKKMITFKYRCCOL-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)",COn1cc(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)c2ccccc21,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,PKKMITFKYRCCOL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3099,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
3100,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
3101,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
3102,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
3103,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3104,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0
3105,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
3106,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3107,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-UHFFFAOYSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)",COc1cccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
3108,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,0,6.0
3109,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
3110,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-VAJUBTQESA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14+,15-,16-,17-/m0/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3111,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,IIAGSABLXRZUSE-KYKLFQSUSA-N,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1",COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,C17H22N2O10S2,pos_1_1proton1isopropanol,478.0715869039999,IIAGSABLXRZUSE,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
3112,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,VGSOGNUJYYDTSG-KBAFKIMFSA-N,"InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)/b19-13+/t12-,14-,15+,16-,17+/m1/s1",COc1ccc2[nH]cc(C/C(=N\OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1,C17H22N2O10S2,pos_1_1proton1isopropanol,478.071586904,VGSOGNUJYYDTSG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3113,2732,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NCAVLZAQUKCVIQ-NYYYNDJQSA-N,"InChI=1S/C18H23NO11S2/c1-2-11(28-17(24)10-6-4-3-5-7-10)8-13(19-30-32(25,26)27)31-18-16(23)15(22)14(21)12(9-20)29-18/h2-7,11-12,14-16,18,20-23H,1,8-9H2,(H,25,26,27)/b19-13+/t11-,12+,14-,15-,16-,18-/m1/s1",C=C[C@H](C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)c1ccccc1,C18H23NO11S2,pos_1_1proton1ethylamine,493.071252556,NCAVLZAQUKCVIQ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3114,2731,-1,,,,0.21029556,ISDB,CWLCUCJEGFTZBA-DSTMNHQJSA-N,"InChI=1S/C45H85NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-37(49)43(53)46-39(36(48)33-31-29-27-25-12-10-8-6-4-2)44(54)56-45-42(52)41(51)40(50)38(35-47)55-45/h12,25,31,33,36-42,44-45,47-52,54H,3-11,13-24,26-30,32,34-35H2,1-2H3,(H,46,53)/b25-12-,33-31+/t36-,37-,38-,39+,40-,41+,42-,44-,45+/m1/s1",CCCCC/C=C\CC/C=C/[C@@H](O)[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C45H85NO10,,799.61734792,CWLCUCJEGFTZBA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Cyperus rotundus,338773.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Poales'],['Cyperaceae'],['Cypereae'],['Cyperus'],['Cyperus rotundus'],4,0,4.841182231903076
3115,2729,96,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3116,2729,96,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
3117,2729,96,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
3118,2729,96,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
3119,2729,96,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
3120,2728,82,Alkaloids,Tyrosine alkaloids,Dicarboxylic acids,0.0,MS1_match,WNYADZVDBIBLJJ-UHFFFAOYSA-N,InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,O=NN1CCCC1,C4H8N2O,pos_2MCH3CNNa,100.063662876,WNYADZVDBIBLJJ,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
3121,2727,376,Fatty acids,Eicosanoids,Isoprostanes,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1sodium,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3122,2725,-1,,,,0.0,MS1_match,OIJXLIIMXHRJJH-KNLIIKEYSA-N,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1",CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,C26H35NO4,pos_1_minus1proton1calcium,425.2566086,OIJXLIIMXHRJJH,Alkaloids,Tyrosine alkaloids,Isoquinoline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3123,2723,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ethylamine,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3124,2723,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ethylamine,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3125,2723,-1,,,,0.0,MS1_match,FQPIJXGAKOKCQL-FUEXJSSKSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-14(19)23-12(8-13(17)18)15(20)22-2/h3-7,12,16H,8H2,1-2H3,(H,17,18)/b6-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(OC)c1,C15H16O8,pos_1_1proton1ethylamine,324.084517472,FQPIJXGAKOKCQL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3126,2723,-1,,,,0.0,MS1_match,CTGMCYNSUYQXFH-FVOPLDGLSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-13(17)23-12(15(19)20)8-14(18)22-2/h3-7,12,16H,8H2,1-2H3,(H,19,20)/b6-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)O,C15H16O8,pos_1_1proton1ethylamine,324.084517472,CTGMCYNSUYQXFH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3127,2723,-1,,,,0.0,MS1_match,LIOOJQZRNLJKMU-HHMSBIESSA-N,"InChI=1S/C15H20O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,6,11-21H,5,7H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H20O8,pos_1_1proton1acetonitrile,328.1158176,LIOOJQZRNLJKMU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3128,2723,-1,,,,0.0,MS1_match,XSNPKRVRWPBMKE-DPZJBDQQSA-N,"InChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13+,14-,15-,16-/m1/s1",O=C(Cc1c[nH]c2ccccc12)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO,C16H19NO7,pos_1_1proton1methanol,337.116151948,XSNPKRVRWPBMKE,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3129,2723,-1,,,,0.0,MS1_match,KGXOHVOUKNLUNP-OWTLIXCDSA-N,"InChI=1S/C14H15NO7/c16-6-14(20)12(18)10(17)11(22-14)13(19)21-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-12,15-18,20H,6H2/t10-,11+,12+,14-/m1/s1",O=C(Oc1c[nH]c2ccccc12)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,C14H15NO7,pos_1_1proton1isopropanol,309.08485182,KGXOHVOUKNLUNP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
3130,2722,-1,,,,0.0,MS1_match,SYAWGTIVOGUZMM-ILYOTBPNSA-N,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-",CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H34O4,pos_1_1proton1acetonitrile,338.245709568,SYAWGTIVOGUZMM,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3131,2721,463,Fatty acids,Fatty esters,Fatty acyl carnitines,0.97171736,ISDB,IPOLTUVFXFHAHI-SEYXRHQNSA-N,"InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-",CCCCCCCC/C=C\CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,C25H47NO4,,425.350508984,IPOLTUVFXFHAHI,Fatty acids,Fatty esters,Fatty acyl carnitines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,9.386869430541992
3132,2719,555,Shikimates and Phenylpropanoids,Diterpenoids,Dibenzylbutane lignans,0.0,MS1_match,HCZKYJDFEPMADG-UHFFFAOYSA-N,"InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3",CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,C18H22O4,pos_2MMg,302.15180918399994,HCZKYJDFEPMADG,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3133,2719,555,Shikimates and Phenylpropanoids,Diterpenoids,Dibenzylbutane lignans,0.0,MS1_match,HCZKYJDFEPMADG-UHFFFAOYSA-N,"InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3",CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,C18H22O4,pos_2MMg,302.15180918399994,HCZKYJDFEPMADG,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3134,2717,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.5034254,ISDB,CSLHHTJTXNNRSR-LYFYHCNISA-N,"InChI=1S/C8H12O3/c1-5-2-6-3-7(10-5)4-8(9)11-6/h5-7H,2-4H2,1H3/t5-,6-,7+/m0/s1",C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1,C8H12O3,,156.078644244,CSLHHTJTXNNRSR,Polyketides,,,Euscaphis japonica,674698.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Crossosomatales'],['Staphyleaceae'],['Unknown'],['Euscaphis'],['Euscaphis japonica'],4,0,6.013701677322388
3135,2714,-1,,,,0.0,MS1_match,BZQFBWGGLXLEPQ-REOHCLBHSA-N,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",N[C@@H](COP(=O)(O)O)C(=O)O,C3H8NO6P,pos_1_1potassium,185.008923606,BZQFBWGGLXLEPQ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3136,2713,431,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,JQOHKCDMINQZRV-WDSKDSINSA-N,"InChI=1S/C9H15N3O4/c10-7(13)4-6(9(15)16)12-8(14)5-2-1-3-11-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16)/t5-,6-/m0/s1",NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O,C9H15N3O4,pos_2MK,229.10625596,JQOHKCDMINQZRV,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
3137,2712,-1,,,,0.0,MS1_match,MJGXIOUQXYXGLP-UHFFFAOYSA-N,"InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)",CSCCCCCCCC(=O)C(=O)O,C10H18O3S,pos_2MHNH3,218.097665436,MJGXIOUQXYXGLP,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3138,2708,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,YRKLGWOHYXIKSF-UHFFFAOYSA-N,"InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)",O=C(O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C15H16N2O5,pos_1_1proton1isopropanol,304.105921612,YRKLGWOHYXIKSF,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3139,2706,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,NULDUMWEBSEHPR-VCODSRCESA-N,"InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-11(25)13(5-9)32-2)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19?,20?,23-/m1/s1",COc1cc(O)c2c(=O)c(O[C@H]3O[C@H](CO)[C@@H](O)C(O)C3O)c(-c3ccc(O)c(OC)c3)oc2c1,C23H24O12,pos_1_1proton1ethylamine,492.126776208,NULDUMWEBSEHPR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5
3140,2706,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,NULDUMWEBSEHPR-VCODSRCESA-N,"InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-11(25)13(5-9)32-2)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19?,20?,23-/m1/s1",COc1cc(O)c2c(=O)c(O[C@H]3O[C@H](CO)[C@@H](O)C(O)C3O)c(-c3ccc(O)c(OC)c3)oc2c1,C23H24O12,pos_1_1proton1ethylamine,492.126776208,NULDUMWEBSEHPR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5
3141,2705,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3142,2705,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
3143,2705,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
3144,2705,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
3145,2705,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,3,7.5
3146,2705,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,3,7.5
3147,2705,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
3148,2704,-1,,,,0.0,MS1_match,ACRCZNMXAOIEPP-UHFFFAOYSA-N,"InChI=1S/C24H24O11/c1-32-17-9-13(4-5-16(17)26)22-15(11-25)14-7-12(8-18(33-2)23(14)35-22)3-6-21(29)34-19(24(30)31)10-20(27)28/h3-9,15,19,22,25-26H,10-11H2,1-2H3,(H,27,28)(H,30,31)",COc1cc(C2Oc3c(OC)cc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc3C2CO)ccc1O,C24H24O11,pos_1_1proton1ammonium,488.1318615879999,ACRCZNMXAOIEPP,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3149,2703,-1,,,,0.0,MS1_match,FNZLKVNUWIIPSJ-UHNVWZDZSA-N,"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1",O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O,C5H11O8P,pos_1_1proton1methanol,230.019153942,FNZLKVNUWIIPSJ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3150,2699,233,Carbohydrates,Saccharides,,0.0,MS1_match,BAPQKKJFHFYDMJ-UCROKIRRSA-N,"InChI=1S/C7H14O5/c1-10-5-4(8)3-12-7(9)6(5)11-2/h4-9H,3H2,1-2H3/t4-,5+,6-,7+/m1/s1",CO[C@@H]1[C@@H](OC)[C@@H](O)OC[C@H]1O,C7H14O5,pos_2MHCH3CN,178.084123548,BAPQKKJFHFYDMJ,Carbohydrates,Saccharides,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
3151,2698,362,Fatty acids,Fatty esters,Wax monoesters,0.26672357,ISDB,,,,,,,UGJMXCAKCUNAIE,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.066894292831421
3152,2697,-1,,,,0.62353176,ISDB,BWYKUGCLFVUKMC-PFAWIIGSSA-N,"InChI=1S/C20H35NO/c1-3-4-5-6-7-8-9-10-12-18-13-11-14-19-15-16-20(22)17(2)21(18)19/h8-10,12,17-20,22H,3-7,11,13-16H2,1-2H3/b9-8+,12-10+/t17-,18+,19-,20+/m0/s1",CCCCCC/C=C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](O)[C@H](C)N21,C20H35NO,,305.27186474,BWYKUGCLFVUKMC,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Clavelina picta,372937.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Clavelinidae'],['Unknown'],['Clavelina'],['Clavelina picta'],2,0,4.494127035140991
3153,2696,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.71584415,ISDB,DPTUTXWBBUARQB-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H",O=c1ccc2cccc(O)c2o1,C9H6O3,,162.031694052,DPTUTXWBBUARQB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Murraya paniculata,81668.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Murraya'],['Murraya paniculata'],4,3,8.36337661743164
3154,2696,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.71584415,ISDB,DPTUTXWBBUARQB-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H",O=c1ccc2cccc(O)c2o1,C9H6O3,,162.031694052,DPTUTXWBBUARQB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Murraya exotica,755734.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Murraya'],['Murraya exotica'],4,3,8.36337661743164
3155,2695,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_3_3sodium,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3156,2695,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_3_3sodium,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3157,2695,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,BKAJNAXTPSGJCU-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CC(C)CC(=O)C(=O)O,C6H10O3,pos_1_minus1proton1magnesium,130.06299418,BKAJNAXTPSGJCU,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3158,2695,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,JVQYSWDUAOAHFM-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CCC(C)C(=O)C(=O)O,C6H10O3,pos_1_minus1proton1magnesium,130.06299418,JVQYSWDUAOAHFM,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3159,2695,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,XNIHZNNZJHYHLC-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)",CCCCC(=O)C(=O)O,C6H10O3,pos_1_minus1proton1magnesium,130.06299418,XNIHZNNZJHYHLC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3160,2695,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,LRFVTYWOQMYALW-UHFFFAOYSA-N,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",Oc1nc(O)c2nc[nH]c2n1,C5H4N4O2,pos_1_1proton,152.033425368,LRFVTYWOQMYALW,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3161,2694,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MCa,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
3162,2694,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MCa,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3163,2694,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MCa,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3164,2694,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MCa,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
3165,2694,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MCa,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3166,2694,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MCa,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3167,2693,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.88591146,ISDB,RTATXGUCZHCSNG-ZFDPGQBLSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18+,20-,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C27H30O15,,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,11.043645858764648
3168,2693,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.88591146,ISDB,RTATXGUCZHCSNG-ZFDPGQBLSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18+,20-,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C27H30O15,,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,11.043645858764648
3169,2693,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.88591146,ISDB,RTATXGUCZHCSNG-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,11.043645858764648
3170,2693,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.88591146,ISDB,RTATXGUCZHCSNG-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,3,11.043645858764648
3171,2693,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.88591146,ISDB,RTATXGUCZHCSNG-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,11.043645858764648
3172,2691,-1,,,,0.0,MS1_match,CDRPUGZCRXZLFL-OWOJBTEDSA-N,"InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+",Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,C14H12O4,pos_2MHNH3,244.073558864,CDRPUGZCRXZLFL,Shikimates and Phenylpropanoids,Stilbenoids,Monomeric stilbenes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3173,2690,-1,,,,0.73501086,ISDB,WHAYWBZNBZCCOG-VVKPDYKWSA-N,"InChI=1S/C12H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,8-12H,1,3-7H2/b9-8?,11-10+",C=CCCCCCC=C/C=C/C=O,C12H18O,,178.135765196,WHAYWBZNBZCCOG,Fatty acids,Fatty acyls,Fatty aldehydes,Cirsium dipsacolepis,7611051.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Cirsium'],['Cirsium dipsacolepis'],4,0,6.9400434494018555
3174,2690,-1,,,,0.73501086,ISDB,WHAYWBZNBZCCOG-VVKPDYKWSA-N,"InChI=1S/C12H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,8-12H,1,3-7H2/b9-8?,11-10+",C=CCCCCCC=C/C=C/C=O,C12H18O,,178.135765196,WHAYWBZNBZCCOG,Fatty acids,Fatty acyls,Fatty aldehydes,Silphium perfoliatum,464977.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Silphium'],['Silphium perfoliatum'],4,0,6.9400434494018555
3175,2689,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3176,2689,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
3177,2689,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
3178,2689,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OVBPIULPVIDEAO-LBPRGKRZSA-N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,C19H19N7O6,pos_1_1proton1methanol,441.1396813280001,OVBPIULPVIDEAO,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
3179,2689,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,AUFGTPPARQZWDO-YUZLPWPTSA-N,"InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11?,13-/m0/s1",N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,C20H23N7O7,pos_1_1proton,473.165896076,AUFGTPPARQZWDO,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3180,2689,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,AUFGTPPARQZWDO-YUZLPWPTSA-N,"InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11?,13-/m0/s1",N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,C20H23N7O7,pos_1_1proton,473.165896076,AUFGTPPARQZWDO,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3181,2688,468,Fatty acids,Fatty amides,N-acyl amines,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1proton1ammonium,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3182,2688,468,Fatty acids,Fatty amides,N-acyl amines,0.0,MS1_match,UGAGPNKCDRTDHP-UHFFFAOYSA-N,"InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)",O=C(O)CCCCCCCCCCCCCCCO,C16H32O3,pos_1_1proton1acetonitrile,272.235144884,UGAGPNKCDRTDHP,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3183,2685,-1,,,,0.0,MS1_match,HHPKRDZARJAVJF-RQECULSDSA-N,"InChI=1S/C32H38O19/c1-45-17-9-13(7-15(34)23(17)38)3-5-21(36)50-30-28(43)25(40)19(11-33)48-32(30)47-12-20-26(41)27(42)29(44)31(49-20)51-22(37)6-4-14-8-16(35)24(39)18(10-14)46-2/h3-10,19-20,25-35,38-44H,11-12H2,1-2H3/b5-3+,6-4+/t19-,20-,25-,26-,27+,28+,29-,30-,31+,32-/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3cc(O)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O,C32H38O19,pos_2_1magnesium,726.2007289960002,HHPKRDZARJAVJF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
3184,2684,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
3185,2684,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3186,2684,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
3187,2684,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,BXRLWGXPSRYJDZ-VKHMYHEASA-N,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1",N#CC[C@H](N)C(=O)O,C4H6N2O2,pos_1_1proton1acetonitrile,114.042927432,BXRLWGXPSRYJDZ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3188,2681,-1,,,,0.0,MS1_match,DEFJQIDDEAULHB-IMJSIDKUSA-N,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",C[C@H](N)C(=O)N[C@@H](C)C(=O)O,C6H12N2O3,pos_2MCH3CNNa,160.084792244,DEFJQIDDEAULHB,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3189,2679,-1,,,,0.0,MS1_match,CLQUUOKNEOQBSW-KEGKUKQHSA-N,"InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,C36H65NO12,pos_1_1proton1acetonitrile,703.45067652,CLQUUOKNEOQBSW,Polyketides,Macrolides,Erythromycins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3190,2678,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,ZXUVJMBTZIUKJG-VYIUXYIHSA-N,"InChI=1S/C19H37NO10S3/c1-32(25)12-10-8-6-4-2-3-5-7-9-11-15(20-30-33(26,27)28)31-19-18(24)17(23)16(22)14(13-21)29-19/h14,16-19,21-24H,2-13H2,1H3,(H,26,27,28)/b20-15-/t14-,16-,17-,18+,19+,32+/m0/s1",C[S@@+]([O-])CCCCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C19H37NO10S3,pos_1_1proton1ammonium,535.157959384,ZXUVJMBTZIUKJG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,3,7.5
3191,2677,-1,,,,0.35271266,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,0,2.4108506441116333
3192,2677,-1,,,,0.35271266,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,2.4108506441116333
3193,2677,-1,,,,0.35271266,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,0,2.4108506441116333
3194,2677,-1,,,,0.35271266,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,0,2.4108506441116333
3195,2677,-1,,,,0.35271266,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper guineense,233005.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper guineense'],1,0,2.4108506441116333
3196,2677,-1,,,,0.35271266,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,0,2.4108506441116333
3197,2676,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5
3198,2676,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
3199,2676,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
3200,2676,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
3201,2676,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
3202,2676,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
3203,2676,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5
3204,2676,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
3205,2675,325,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,0.9635201,ISDB,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,11.354080438613892
3206,2675,325,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,0.9635201,ISDB,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,11.354080438613892
3207,2675,325,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,0.9635201,ISDB,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,11.354080438613892
3208,2675,325,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,0.9635201,ISDB,DRTQHJPVMGBUCF-UCVXFZOQSA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7-,8-/m0/s1",O=c1nc(O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O,C9H12N2O6,,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,11.354080438613892
3209,2675,325,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,0.9635201,ISDB,DRTQHJPVMGBUCF-XVFCMESISA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C9H12N2O6,,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,11.354080438613892
3210,2675,325,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,0.9635201,ISDB,DRTQHJPVMGBUCF-UCVXFZOQSA-N,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7-,8-/m0/s1",O=c1nc(O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O,C9H12N2O6,,244.069536104,DRTQHJPVMGBUCF,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,11.354080438613892
3211,2672,625,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.41113383,ISDB,AUJXJFHANFIVKH-UHFFFAOYSA-N,"InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3",COC(=O)C=Cc1ccc(O)c(OC)c1,C11H12O4,,208.073558864,AUJXJFHANFIVKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,9.144535303115845
3212,2669,-1,,,,0.0,MS1_match,CWNNYYIZGGDCHS-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)",C=C(CCC(=O)O)C(=O)O,C6H8O4,pos_2MH,144.042258736,CWNNYYIZGGDCHS,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3213,2669,-1,,,,0.0,MS1_match,OIYTYGOUZOARSH-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)",C=C(CC(=O)OC)C(=O)O,C6H8O4,pos_2MH,144.042258736,OIYTYGOUZOARSH,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3214,2669,-1,,,,0.0,MS1_match,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,pos_2MH,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3215,2666,-1,,,,0.0,MS1_match,PGYAYSRVSAJXTE-FTLOKQSXSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3216,2666,-1,,,,0.0,MS1_match,RECUKUPTGUEGMW-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3",Cc1ccc(C(C)C)cc1O,C10H14O,pos_2MH,150.104465068,RECUKUPTGUEGMW,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3217,2666,-1,,,,0.0,MS1_match,ULDHMXUKGWMISQ-VIFPVBQESA-N,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1",C=C(C)[C@H]1CC=C(C)C(=O)C1,C10H14O,pos_2MH,150.104465068,ULDHMXUKGWMISQ,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3218,2666,-1,,,,0.0,MS1_match,MGSRCZKZVOBKFT-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",Cc1ccc(C(C)C)c(O)c1,C10H14O,pos_2MH,150.104465068,MGSRCZKZVOBKFT,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3219,2666,-1,,,,0.0,MS1_match,DCSCXTJOXBUFGB-YUMQZZPRSA-N,"InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8-/m0/s1",CC1=CC(=O)[C@@H]2C[C@@H]1C2(C)C,C10H14O,pos_2MH,150.104465068,DCSCXTJOXBUFGB,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
3220,2666,-1,,,,0.0,MS1_match,XLPDVYGDNRIQFV-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3",Cc1ccc(C(C)(C)O)cc1,C10H14O,pos_2MH,150.104465068,XLPDVYGDNRIQFV,Terpenoids,Sesquiterpenoids,Bisabolane sesquiterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3221,2666,-1,,,,0.0,MS1_match,KMRMUZKLFIEVAO-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3",CC1(C)C2CC=C(C=O)C1C2,C10H14O,pos_2MH,150.104465068,KMRMUZKLFIEVAO,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
3222,2666,-1,,,,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3223,2666,-1,,,,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3224,2666,-1,,,,0.0,MS1_match,SZCBXWMUOPQSOX-SHBSHWABSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3225,2666,-1,,,,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
3226,2666,-1,,,,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3227,2666,-1,,,,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3228,2666,-1,,,,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3229,2666,-1,,,,0.0,MS1_match,SZCBXWMUOPQSOX-SHBSHWABSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3230,2666,-1,,,,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
3231,2666,-1,,,,0.0,MS1_match,SZCBXWMUOPQSOX-WVJDLNGLSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,SZCBXWMUOPQSOX,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3232,2666,-1,,,,0.0,MS1_match,YNNRPBRNWWIQPQ-FJTQEUIISA-N,"InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15-,29-16+,30-18+,31-20+/t32-,33-,34+,38+,39+,40-/m0/s1",CC(=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,YNNRPBRNWWIQPQ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3233,2666,-1,,,,0.0,MS1_match,XNGKCOFXDHYSGR-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3",CC(C)=CCCc1ccoc1,C10H14O,pos_2MH,150.104465068,XNGKCOFXDHYSGR,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3234,2666,-1,,,,0.0,MS1_match,YNNRPBRNWWIQPQ-HJYDTSDLSA-N,"InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18-,31-20+/t32-,33-,34-,38+,39+,40-/m0/s1",CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,YNNRPBRNWWIQPQ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3235,2666,-1,,,,0.0,MS1_match,YNNRPBRNWWIQPQ-UHFFFAOYSA-N,"InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3",CC(C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C)=CC=CC=C(C)C=CC=C(C)C1C=C2C(C)(C)CC(O)CC2(C)O1,C40H56O4,pos_2_2proton,600.417860272,YNNRPBRNWWIQPQ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3236,2666,-1,,,,0.0,MS1_match,PGYAYSRVSAJXTE-FTLOKQSXSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3237,2666,-1,,,,0.0,MS1_match,PGYAYSRVSAJXTE-UHFFFAOYSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3",CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3238,2666,-1,,,,0.0,MS1_match,PGYAYSRVSAJXTE-FTLOKQSXSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,pos_2_2proton,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
3239,2665,19,Fatty acids,Sphingolipids,Sphingoid bases,0.6943946,ISDB,MIZMWVRZUWPMBI-UHFFFAOYSA-N,"InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h14-19H,2-13H2,1H3,(H2,21,22)",CCCCCCCCCCCCCC=CC=CC=CC(N)=O,C20H35NO,,305.27186474,MIZMWVRZUWPMBI,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,1,4.277578353881836
3240,2662,38,Alkaloids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,SBZWTSHAFILOTE-KKUMJFAQSA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15-/m0/s1",Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O,C15H14O7,pos_1_1proton1ammonium,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3241,2662,38,Alkaloids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,SBZWTSHAFILOTE-QLFBSQMISA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,C15H14O7,pos_1_1proton1ammonium,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5
3242,2661,646,Fatty acids,Fatty acyls,Fatty alcohols,0.21687861,ISDB,YBFDEMZEWRINKR-FNORWQNLSA-N,"InChI=1S/C22H32/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h1-2,5,7H,6,8-14,16,18-22H2/b7-5+",C#C/C=C/CCCC#CCCCCCCCCCCCC#C,C22H32,,296.250401024,YBFDEMZEWRINKR,Fatty acids,Fatty acyls,Fatty alcohols,Callyspongia,1031750.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Haplosclerida'],['Callyspongiidae'],['Unknown'],['Callyspongia'],['Unknown'],2,3,4.367514431476593
3243,2660,-1,,,,0.0,MS1_match,JTEYKUFKXGDTEU-VKHMYHEASA-N,"InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1",CC(C)(O)[C@@H](O)C(=O)O,C5H10O4,pos_2MK,134.0579088,JTEYKUFKXGDTEU,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3244,2658,-1,,,,0.0,MS1_match,MQZIGYBFDRPAKN-UWFIBFSHSA-N,"InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O,C40H52O4,pos_2_2proton,596.386560144,MQZIGYBFDRPAKN,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3245,2654,579,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_1proton1isopropanol,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3246,2654,579,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_1proton1isopropanol,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3247,2654,579,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,OONXYOAWMIVMCI-UHFFFAOYSA-N,"InChI=1S/C20H38O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h11,14,19,21H,2-10,12-13,15-18H2,1H3,(H,22,23)",CCCCCCC(O)CC=CCCCCCCCCCC(=O)O,C20H38O3,pos_1_1proton1methanol,326.282095076,OONXYOAWMIVMCI,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Physaria fendleri,638924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Physaria'],['Physaria fendleri'],6,3,7.5
3248,2654,579,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_1proton1isopropanol,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,3,7.5
3249,2653,-1,,,,0.0,MS1_match,JRLGPAXAGHMNOL-LURJTMIESA-N,"InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",CC(=O)N[C@@H](CCCN)C(=O)O,C7H14N2O3,pos_2MCH3CNNa,174.100442308,JRLGPAXAGHMNOL,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3250,2653,-1,,,,0.0,MS1_match,IOUPEELXVYPCPG-LURJTMIESA-N,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",CC(C)[C@H](N)C(=O)NCC(=O)O,C7H14N2O3,pos_2MCH3CNNa,174.100442308,IOUPEELXVYPCPG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3251,2650,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FEKMFSGDBKSRNR-LLVKDONJSA-N,"InChI=1S/C11H20O5S/c1-17-7-5-3-2-4-6-11(16,10(14)15)8-9(12)13/h16H,2-8H2,1H3,(H,12,13)(H,14,15)/t11-/m1/s1",CSCCCCCC[C@@](O)(CC(=O)O)C(=O)O,C11H20O5S,pos_2_1magnesium,264.10314474,FEKMFSGDBKSRNR,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3252,2644,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,PPPBOWXAOKXHBI-UHFFFAOYSA-N,"InChI=1S/C19H30O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10,14-18,20,22-24H,7-9H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1=O,C19H30O7,pos_1_1proton1ammonium,370.1991533,PPPBOWXAOKXHBI,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
3253,2643,-1,,,,0.40230075,ISDB,XLKWRWSHETWXQX-AABGKKOBSA-N,"InChI=1S/C20H33NO/c1-2-3-4-5-6-7-11-14-18-16-20(22)19(21-18)15-17-12-9-8-10-13-17/h8-10,12-13,18-22H,2-7,11,14-16H2,1H3/t18-,19+,20+/m1/s1",CCCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1,C20H33NO,,303.256214676,XLKWRWSHETWXQX,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Aspergillus candidus,938961.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Aspergillus'],['Aspergillus candidus'],1,0,2.6092029809951782
3254,2641,48,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QSHWIQZFGQKFMA-UHFFFAOYSA-N,"InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)",NCc1[nH]cc(CCC(=O)O)c1CC(=O)O,C10H14N2O4,pos_2MNa,226.095356928,QSHWIQZFGQKFMA,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
3255,2640,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.50025064,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum integrifoliolum,6125676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum integrifoliolum'],1,1,3.501002550125122
3256,2640,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.50025064,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,1,3.501002550125122
3257,2640,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.50025064,ISDB,GJDPGFHVEKFXEZ-UHFFFAOYSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)",CCCCCCCCCC=CC=CC(=O)NCC(C)(C)O,C18H33NO2,,295.251129296,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,1,3.501002550125122
3258,2638,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,WDXKGXOQUMSNJH-YHQUGGNUSA-N,"InChI=1S/C14H17NO6/c16-7-10-11(17)13(12(18)14(19)20-10)21-15-6-5-8-3-1-2-4-9(8)15/h1-6,10-14,16-19H,7H2/t10-,11-,12-,13+,14-/m0/s1",OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](On2ccc3ccccc32)[C@H]1O,C14H17NO6,pos_1_1proton1acetonitrile,295.105587264,WDXKGXOQUMSNJH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
3259,2633,19,Fatty acids,Sphingolipids,Sphingoid bases,0.6363505,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,6.0454020500183105
3260,2632,293,Alkaloids,,,0.68635184,ISDB,LEHOTFFKMJEONL-UHFFFAOYSA-N,"InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",Oc1nc(O)c2nc(O)[nH]c2n1,C5H4N4O3,,168.028339988,LEHOTFFKMJEONL,Alkaloids,,,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,1,7.245407342910767
3261,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
3262,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3263,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3264,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3265,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3266,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
3267,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
3268,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
3269,2631,-1,,,,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3270,2631,-1,,,,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3271,2631,-1,,,,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
3272,2631,-1,,,,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3273,2631,-1,,,,0.0,MS1_match,PMOWTIHVNWZYFI-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccccc1O,C9H8O3,pos_1_1proton1isopropanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3274,2631,-1,,,,0.0,MS1_match,KKSDGJDHHZEWEP-SNAWJCMRSA-N,"InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+",O=C(O)/C=C/c1cccc(O)c1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,KKSDGJDHHZEWEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3275,2631,-1,,,,0.0,MS1_match,BTNMPGBKDVTSJY-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)",O=C(O)C(=O)Cc1ccccc1,C9H8O3,pos_1_1proton1isopropanol,164.047344116,BTNMPGBKDVTSJY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3276,2630,-1,,,,0.55615133,ISDB,,,,,,,ZQNUNPUEOLDMCE,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.2246053218841553
3277,2628,395,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,GPMDJOOLATZDQL-OTNWBXTQSA-N,"InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1",C[S+]([O-])CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO10S3,pos_1_1proton1isopropanol,493.111009192,GPMDJOOLATZDQL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3278,2626,-1,,,,0.0,MS1_match,DFPMSGMNTNDNHN-ZPHOTFPESA-N,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H32O14,pos_2_2sodium,580.179205704,DFPMSGMNTNDNHN,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3279,2623,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,NYHBQMYGNKIUIF-UUOKFMHZSA-N,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,C10H13N5O5,pos_1_1potassium,283.091668516,NYHBQMYGNKIUIF,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3280,2619,329,Alkaloids,,,0.0,MS1_match,OSJPPGNTCRNQQC-UHFFFAOYSA-N,"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",O=C(O)C(O)COP(=O)(O)O,C3H7O7P,pos_1_1proton1methanol,185.99293919400003,OSJPPGNTCRNQQC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3281,2619,329,Alkaloids,,,0.0,MS1_match,OSJPPGNTCRNQQC-UHFFFAOYSA-N,"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",O=C(O)C(O)COP(=O)(O)O,C3H7O7P,pos_1_1proton1methanol,185.99293919400003,OSJPPGNTCRNQQC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3282,2618,-1,,,,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_1_1potassium,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3283,2618,-1,,,,0.0,MS1_match,QCIGTAPXKGNROR-GDYWFKHXSA-N,"InChI=1S/C15H20O10/c1-24-8-3-6(4-9(25-2)12(8)20)10(18)13(21)15(23)14(22)11(19)7(17)5-16/h3-4,7,11,14-17,19-20,22-23H,5H2,1-2H3/t7-,11-,14+,15+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1O,C15H20O10,pos_1_1potassium,360.10564684,QCIGTAPXKGNROR,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
3284,2617,128,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,NPFVOOAXDOBMCE-PLNGDYQASA-N,"InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-",CC/C=C\CCOC(C)=O,C8H14O2,pos_1_1proton,142.099379688,NPFVOOAXDOBMCE,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
3285,2616,161,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,0.0,MS1_match,BURKMBCVRAOKIE-UHFFFAOYSA-N,"InChI=1S/C11H8N2O2S/c14-9-11(15,10-12-5-6-16-10)7-3-1-2-4-8(7)13-9/h1-6,15H,(H,13,14)",O=C1Nc2ccccc2C1(O)c1nccs1,C11H8N2O2S,pos_1_minus1proton1iron,232.030648496,BURKMBCVRAOKIE,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3286,2613,-1,,,,0.0,MS1_match,VVOAZFWZEDHOOU-UHFFFAOYSA-N,"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,C18H18O2,pos_1_1proton1ethylamine,266.130679816,VVOAZFWZEDHOOU,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3287,2611,-1,,,,0.0,MS1_match,OINNEUNVOZHBOX-UHFFFAOYSA-N,"InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O,C20H36O7P2,pos_1_1sodium,450.1936267519999,OINNEUNVOZHBOX,Terpenoids,Polyprenols,Bactoprenols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3288,2611,-1,,,,0.0,MS1_match,OINNEUNVOZHBOX-UHFFFAOYSA-N,"InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O,C20H36O7P2,pos_1_1sodium,450.1936267519999,OINNEUNVOZHBOX,Terpenoids,Polyprenols,Bactoprenols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3289,2611,-1,,,,0.0,MS1_match,JCAIWDXKLCEQEO-UHFFFAOYSA-N,"InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)",C=C1CCC2C(C)(C)CCCC2(C)C1CCC(C)=CCOP(=O)(O)OP(=O)(O)O,C20H36O7P2,pos_1_1sodium,450.193626752,JCAIWDXKLCEQEO,Terpenoids,Diterpenoids,Labdane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3290,2609,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,1,8.84154200553894
3291,2609,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,1,8.84154200553894
3292,2609,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,8.84154200553894
3293,2609,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,8.84154200553894
3294,2609,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,1,8.84154200553894
3295,2609,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,8.84154200553894
3296,2609,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,8.84154200553894
3297,2609,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,8.84154200553894
3298,2609,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,8.84154200553894
3299,2609,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,8.84154200553894
3300,2609,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.84154200553894
3301,2609,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,1,8.84154200553894
3302,2609,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,1,8.84154200553894
3303,2609,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5853855,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,8.84154200553894
3304,2603,-1,,,,0.624969,ISDB,XSXIVVZCUAHUJO-UHFFFAOYSA-N,"InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)",CCCCCC=CCC=CCCCCCCCCCC(=O)O,C20H36O2,,308.271530392,XSXIVVZCUAHUJO,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.499876022338867
3305,2602,155,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.0,MS1_match,CQYHNLFWOGWAJL-ZYPCUJPCSA-N,"InChI=1S/C48H91NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,27,29,39-46,48,50-56H,3-16,19-26,28,30-38H2,1-2H3,(H,49,57)/b18-17-,29-27+/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1",CCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC,C48H91NO10,pos_1_1proton,841.664298112,CQYHNLFWOGWAJL,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
3306,2600,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
3307,2600,-1,,,,0.0,MS1_match,XTKVNQKOTKPCKM-UHFFFAOYSA-N,"InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)",COC(=O)CNC(=O)c1ccccc1,C10H11NO3,pos_1_1sodium,193.073893212,XTKVNQKOTKPCKM,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3308,2600,-1,,,,0.0,MS1_match,IWYDHOAUDWTVEP-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",O=C(O)C(O)c1ccccc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,IWYDHOAUDWTVEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3309,2600,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
3310,2600,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3311,2600,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3312,2600,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
3313,2600,-1,,,,0.0,MS1_match,LXJXRIRHZLFYRP-VKHMYHEASA-N,"InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1",O=C[C@H](O)COP(=O)(O)O,C3H7O6P,pos_1_1proton1ethylamine,169.998024574,LXJXRIRHZLFYRP,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3314,2600,-1,,,,0.0,MS1_match,ILUJQPXNXACGAN-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccccc1C(=O)O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ILUJQPXNXACGAN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
3315,2600,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
3316,2600,-1,,,,0.0,MS1_match,CCVYRRGZDBSHFU-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,CCVYRRGZDBSHFU,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3317,2600,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3318,2600,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
3319,2600,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3320,2600,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
3321,2600,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3322,2600,-1,,,,0.0,MS1_match,GJXWDTUCERCKIX-UHFFFAOYSA-N,"InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)",O=CN(O)CCCP(=O)(O)O,C4H10NO5P,pos_1_1proton1methanol,183.02965905,GJXWDTUCERCKIX,Amino acids and Peptides,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3323,2599,-1,,,,0.0,MS1_match,AZXBADPWXOWMKQ-ZETCQYMHSA-N,"InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)/t7-/m0/s1",N[C@@H](Cc1ccc(O)c(C(=O)O)c1)C(=O)O,C10H11NO5,pos_1_1proton,225.063722452,AZXBADPWXOWMKQ,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0
3324,2598,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.0,MS1_match,BBIXOODYWPFNDT-CIUDSAMLSA-N,"InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,C11H20N2O3,pos_1_1proton,228.1473925,BBIXOODYWPFNDT,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
3325,2596,48,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1proton1ethylamine,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5
3326,2594,-1,,,,0.7308364,ISDB,YJFOZRTWRVNHOG-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4,6-8,10H,5H2,1-3H3",Cc1ccc(C)c2c1C=CCC2C,C13H16,,172.125200512,YJFOZRTWRVNHOG,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Cistus creticus,595858.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Cistaceae'],['Unknown'],['Cistus'],['Cistus creticus'],4,0,6.923345565795898
3327,2593,575,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3328,2593,575,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
3329,2592,-1,,,,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_2MMg,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3330,2592,-1,,,,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_2MMg,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
3331,2592,-1,,,,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_2MMg,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3332,2592,-1,,,,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_2MMg,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
3333,2591,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
3334,2591,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
3335,2591,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
3336,2591,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
3337,2591,-1,,,,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1proton1ammonium,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
3338,2591,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
3339,2591,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
3340,2591,-1,,,,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1proton1ammonium,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3341,2591,-1,,,,0.0,MS1_match,VCMMYRWIEZCYDK-PDBXOOCHSA-N,"InChI=1S/C25H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h3-4,6-7,9-10,16-18,20-21H,2,5,8,11-15,19,22-23H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1,C25H37NO,pos_1_minus1proton1calcium,367.287514804,VCMMYRWIEZCYDK,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
3342,2590,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3343,2590,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3344,2590,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3345,2590,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3346,2590,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3347,2590,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3348,2590,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
3349,2590,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3350,2590,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3351,2590,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
3352,2590,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3353,2590,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
3354,2590,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3355,2590,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
3356,2590,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3357,2590,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3358,2590,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3359,2590,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1acetonitrile,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3360,2590,-1,,,,0.0,MS1_match,IATWXYMZKVGQLC-WXVIEYATSA-N,"InChI=1S/C21H24O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h4-7,9-11,16,20,22-23H,8,12H2,1-3H3/b5-4+/t16-,20+/m0/s1",COc1ccc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO)cc1OC,C21H24O6,pos_2MMg,372.1572884879999,IATWXYMZKVGQLC,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
3361,2590,-1,,,,0.0,MS1_match,IATWXYMZKVGQLC-WXVIEYATSA-N,"InChI=1S/C21H24O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h4-7,9-11,16,20,22-23H,8,12H2,1-3H3/b5-4+/t16-,20+/m0/s1",COc1ccc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO)cc1OC,C21H24O6,pos_2MMg,372.1572884879999,IATWXYMZKVGQLC,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
3362,2587,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,SQVRNKJHWKZAKO-LUWBGTNYSA-N,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1",CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,C11H19NO9,pos_1_1proton1isopropanol,309.105981188,SQVRNKJHWKZAKO,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3363,2587,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,SHZGCJCMOBCMKK-PQMKYFCFSA-N,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1",C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,SHZGCJCMOBCMKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3364,2587,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PNNNRSAQSRJVSB-SLPGGIOYSA-N,"InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6+/m0/s1",C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O,C6H12O5,pos_2MHCH3CN,164.068473484,PNNNRSAQSRJVSB,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3365,2587,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,MPCAJMNYNOGXPB-SLPGGIOYSA-N,"InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1",OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,MPCAJMNYNOGXPB,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3366,2587,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CLSVEGLVXYAUSX-ARQDHWQXSA-N,"InChI=1S/C6H12O5/c1-10-5-3(7)2-11-6(9)4(5)8/h3-9H,2H2,1H3/t3-,4-,5+,6-/m1/s1",CO[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,CLSVEGLVXYAUSX,Carbohydrates,Saccharides,Disaccharides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3367,2587,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,UAXFCDNRLADBDZ-MOJAZDJTSA-N,"InChI=1S/C6H12O5/c1-10-5-4(8)3(7)2-11-6(5)9/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1",CO[C@@H]1[C@@H](O)[C@H](O)CO[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,UAXFCDNRLADBDZ,Carbohydrates,Saccharides,Disaccharides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3368,2587,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2MMg,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
3369,2587,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2MMg,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3370,2587,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,BITYXLXUCSKTJS-UHFFFAOYSA-N,"InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)",CC(C)C(O)(CC(=O)O)C(=O)O,C7H12O5,pos_2MHNH3,176.068473484,BITYXLXUCSKTJS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3371,2586,-1,,,,0.0,MS1_match,BXHZZABZKYYAKX-LJAGATEPSA-N,"InChI=1S/C27H34O11/c1-35-20-10-13(3-6-18(20)30)9-16-15(5-7-17(16)29)23(31)14-4-8-19(21(11-14)36-2)37-27-26(34)25(33)24(32)22(12-28)38-27/h3-4,6,8,10-11,15-16,22-28,30-34H,5,7,9,12H2,1-2H3/t15-,16+,22+,23-,24+,25-,26+,27+/m0/s1",COc1cc(C[C@H]2C(=O)CC[C@@H]2[C@@H](O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,C27H34O11,pos_2_1magnesium,534.210111908,BXHZZABZKYYAKX,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema salsugineum,711300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema salsugineum'],6,0,6.0
3372,2585,44,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1sodium,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5
3373,2580,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,NSHPHXHGRHSMIK-JRIKCGFMSA-N,"InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1",C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2,C20H29NO5S,pos_2MCa,395.176644028,NSHPHXHGRHSMIK,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3374,2573,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-MFIRQCQASA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3375,2573,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3376,2573,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-WUEWZUKVSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13-,14-,15+/m1/s1",O=S(=O)(O)O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3377,2573,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
3378,2573,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3379,2573,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
3380,2573,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
3381,2573,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-MFIRQCQASA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
3382,2573,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
3383,2573,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea plantaginea,3932630.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea plantaginea'],6,0,6.0
3384,2573,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-WUEWZUKVSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13-,14-,15+/m1/s1",O=S(=O)(O)O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
3385,2573,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Cardamine cordifolia,757188.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine cordifolia'],6,0,6.0
3386,2572,463,Fatty acids,Fatty esters,Fatty acyl carnitines,0.9583139,ISDB,MJLXQSQYKZWZCB-OKLKQMLOSA-N,"InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9+,13-12+",CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,C25H45NO4,,423.33485892,MJLXQSQYKZWZCB,Fatty acids,Fatty esters,Fatty acyl carnitines,Homo sapiens,770315.0,['Eukaryota'],['Metazoa'],['Chordata'],['Mammalia'],['Primates'],['Hominidae'],['Unknown'],['Homo'],['Homo sapiens'],2,3,7.3332555294036865
3387,2571,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.83315164,ISDB,OIIJXQMSEYQDDI-UHFFFAOYSA-N,"InChI=1S/C13H18/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h7-8,10H,4-6H2,1-3H3",Cc1ccc(C)c2c1CCCC2C,C13H18,,174.140850576,OIIJXQMSEYQDDI,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,8.832606554031372
3388,2570,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1proton1ammonium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3389,2570,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1proton1ammonium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3390,2570,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3391,2570,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1ethylamine,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3392,2567,-1,,,,0.0,MS1_match,TYFQFVWCELRYAO-UHFFFAOYSA-N,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",O=C(O)CCCCCCC(=O)O,C8H14O4,pos_2MHNH3,174.089208928,TYFQFVWCELRYAO,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
3393,2567,-1,,,,0.0,MS1_match,TYFQFVWCELRYAO-UHFFFAOYSA-N,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",O=C(O)CCCCCCC(=O)O,C8H14O4,pos_2MHNH3,174.089208928,TYFQFVWCELRYAO,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3394,2567,-1,,,,0.0,MS1_match,SYAWGTIVOGUZMM-ILYOTBPNSA-N,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-",CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H34O4,pos_2MFe,338.245709568,SYAWGTIVOGUZMM,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3395,2563,-1,,,,0.0,MS1_match,BTFJIXJJCSYFAL-UHFFFAOYSA-N,"InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3",CCCCCCCCCCCCCCCCCCCCO,C20H42O,pos_1_minus1proton2sodium,298.323565964,BTFJIXJJCSYFAL,Fatty acids,Fatty acyls,Fatty alcohols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3396,2563,-1,,,,0.0,MS1_match,BTFJIXJJCSYFAL-UHFFFAOYSA-N,"InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3",CCCCCCCCCCCCCCCCCCCCO,C20H42O,pos_1_minus1proton2sodium,298.323565964,BTFJIXJJCSYFAL,Fatty acids,Fatty acyls,Fatty alcohols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3397,2563,-1,,,,0.0,MS1_match,BTFJIXJJCSYFAL-UHFFFAOYSA-N,"InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3",CCCCCCCCCCCCCCCCCCCCO,C20H42O,pos_1_minus1proton2sodium,298.323565964,BTFJIXJJCSYFAL,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3398,2562,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
3399,2562,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3400,2562,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3401,2562,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
3402,2562,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3403,2562,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3404,2562,-1,,,,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_1_1sodium,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3405,2562,-1,,,,0.0,MS1_match,QCIGTAPXKGNROR-GDYWFKHXSA-N,"InChI=1S/C15H20O10/c1-24-8-3-6(4-9(25-2)12(8)20)10(18)13(21)15(23)14(22)11(19)7(17)5-16/h3-4,7,11,14-17,19-20,22-23H,5H2,1-2H3/t7-,11-,14+,15+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1O,C15H20O10,pos_1_1sodium,360.10564684,QCIGTAPXKGNROR,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
3406,2562,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
3407,2562,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0
3408,2562,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0
3409,2562,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0
3410,2562,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Alyssum argenteum,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0
3411,2562,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Odontarrhena argentea,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0
3412,2562,-1,,,,0.0,MS1_match,WAIYDYWEOBJBFR-NTSWFWBYSA-N,"InChI=1S/C7H13NOS2/c1-9-6-5(11-2)3-4-8-7(6)10/h5-6H,3-4H2,1-2H3,(H,8,10)/t5-,6+/m0/s1",CO[C@H]1C(S)=NCC[C@@H]1SC,C7H13NOS2,pos_2MH,191.043856036,WAIYDYWEOBJBFR,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3413,2562,-1,,,,0.0,MS1_match,VQHSOMBJVWLPSR-WUJBLJFYSA-N,"InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1",OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,C12H24O11,pos_1_1potassium,344.131861588,VQHSOMBJVWLPSR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3414,2560,-1,,,,0.0,MS1_match,LQXCSIKDOISJTI-BZSNNMDCSA-N,"InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1",CC(C)=C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21,C21H23N3O2,pos_1_1sodium1acetonitrile,349.179026976,LQXCSIKDOISJTI,Alkaloids,Peptide alkaloids,"Indole diketopiperazine alkaloids (L-Trp, L-Pro)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3415,2556,-1,,,,0.0,MS1_match,MXFPFNSSZYNJGX-HNNGNKQASA-N,"InChI=1S/C15H23N5O11P2/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(30-15)5-29-33(27,28)31-32(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,16,17,18)(H2,24,25,26)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CO,C15H23N5O11P2,pos_2_2proton1acetonitrile,511.086929816,MXFPFNSSZYNJGX,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3416,2554,271,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
3417,2554,271,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5
3418,2554,271,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
3419,2554,271,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1sodium1acetonitrile,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
3420,2554,271,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
3421,2554,271,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5
3422,2554,271,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium1acetonitrile,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
3423,2554,271,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1sodium1acetonitrile,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
3424,2550,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
3425,2550,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1proton1ammonium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
3426,2550,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
3427,2550,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
3428,2550,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
3429,2550,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
3430,2544,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,HSHNITRMYYLLCV-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",Cc1cc(=O)oc2cc(O)ccc12,C10H8O3,pos_1_1proton,176.047344116,HSHNITRMYYLLCV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3431,2544,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
3432,2544,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3433,2542,-1,,,,0.46368232,ISDB,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.8547292947769165
3434,2541,86,Alkaloids,Pseudoalkaloids,Capsaicins and Capsaicinoids,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3435,2541,86,Alkaloids,Pseudoalkaloids,Capsaicins and Capsaicinoids,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,0,6.0
3436,2541,86,Alkaloids,Pseudoalkaloids,Capsaicins and Capsaicinoids,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3437,2541,86,Alkaloids,Pseudoalkaloids,Capsaicins and Capsaicinoids,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
3438,2541,86,Alkaloids,Pseudoalkaloids,Capsaicins and Capsaicinoids,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
3439,2541,86,Alkaloids,Pseudoalkaloids,Capsaicins and Capsaicinoids,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3440,2538,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.49992225,ISDB,ZXPPNUYENJSSMO-UHFFFAOYSA-N,"InChI=1S/C16H16N2O4/c19-14-8-11-3-6-18(13(11)9-15(14)20)5-2-10-1-4-17-12(7-10)16(21)22/h1-2,4-5,8-9,12,19-20H,3,6-7H2,(H,21,22)",O=C(O)C1CC(C=CN2CCc3cc(O)c(O)cc32)=CC=N1,C16H16N2O4,,300.111006992,ZXPPNUYENJSSMO,Alkaloids,Tyrosine alkaloids,Betalain alkaloids,Beta vulgaris,273185.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Chenopodiaceae'],['Unknown'],['Beta'],['Beta vulgaris'],4,0,5.999688982963562
3441,2536,-1,,,,0.35113326,ISDB,GTBFQOGSRWBGDY-UJHNSAFVSA-N,"InChI=1S/C27H34O/c1-24(2)21-11-13-27-15-14-25(3,18-27)12-10-22(27)26(21,4)17-20(23(24)28)16-19-8-6-5-7-9-19/h5-9,14-16,21-22H,10-13,17-18H2,1-4H3/b20-16+/t21-,22+,25-,26-,27+/m1/s1",CC1(C)C(=O)/C(=C/c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3,C27H34O,,374.260965708,GTBFQOGSRWBGDY,Terpenoids,Diterpenoids,Beyerane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,0,5.4045330286026
3442,2534,19,Fatty acids,Sphingolipids,Sphingoid bases,0.8029032,ISDB,JEBIMSVVDVTZIY-UHFFFAOYSA-N,"InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,17H,2-5,8,11-16H2,1H3",CCCCCC=CCC=CCCCCCCC=O,C17H30O,,250.22966558,JEBIMSVVDVTZIY,Fatty acids,Fatty acyls,Fatty aldehydes,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],1,1,4.711612701416016
3443,2531,543,Terpenoids,Sesquiterpenoids,Pinane monoterpenoids,0.0,MS1_match,DCSCXTJOXBUFGB-YUMQZZPRSA-N,"InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8-/m0/s1",CC1=CC(=O)[C@@H]2C[C@@H]1C2(C)C,C10H14O,pos_1_1proton1methanol,150.104465068,DCSCXTJOXBUFGB,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
3444,2531,543,Terpenoids,Sesquiterpenoids,Pinane monoterpenoids,0.0,MS1_match,KMRMUZKLFIEVAO-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3",CC1(C)C2CC=C(C=O)C1C2,C10H14O,pos_1_1proton1methanol,150.104465068,KMRMUZKLFIEVAO,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
3445,2530,19,Fatty acids,Sphingolipids,Sphingoid bases,0.6906886,ISDB,JJTXQCMHUFFVOF-RIYZIHGNSA-N,"InChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+",CC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C,C18H30O,,262.22966558,JJTXQCMHUFFVOF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diacarnus spinipoculum,644861.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Poecilosclerida'],['Podospongiidae'],['Unknown'],['Diacarnus'],['Diacarnus spinipoculum'],2,0,4.762754440307617
3446,2529,-1,,,,0.0,MS1_match,XMWHRVNVKDKBRG-UHNVWZDZSA-N,"InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1",C[C@](O)(CO)[C@H](O)COP(=O)(O)O,C5H13O7P,pos_1_1proton1isopropanol,216.039889386,XMWHRVNVKDKBRG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3447,2529,-1,,,,0.0,MS1_match,JZRWCGZRTZMZEH-UHFFFAOYSA-N,"InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1",Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1,C12H17N4OS+,pos_2MMg,265.11175858409,JZRWCGZRTZMZEH,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3448,2527,-1,,,,0.21266738,ISDB,YTTGLDPFRQUKPQ-MVWJERBFSA-N,"InChI=1S/C12H16BrClO/c1-8-10(4-6-15-8)9-3-5-12(2,13)11(14)7-9/h4,6,9,11H,3,5,7H2,1-2H3/t9-,11+,12+/m0/s1",Cc1occc1[C@H]1CC[C@@](C)(Br)[C@H](Cl)C1,C12H16BrClO,,290.007304912,YTTGLDPFRQUKPQ,,,,Osmundea hybrida,592202.0,['Eukaryota'],['Archaeplastida'],['Rhodophyta'],['Florideophycidae'],['Unknown'],['Unknown'],['Unknown'],['Osmundea'],['Osmundea hybrida'],2,0,2.850669503211975
3449,2526,206,Fatty acids,Steroids,Estrane steroids,0.31064305,ISDB,ACHDMUPTZYZIGR-CUHSZNQNSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+",CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O,C18H28O3,,292.203844756,ACHDMUPTZYZIGR,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,7.74257218837738
3450,2525,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WLJVXDMOQOGPHL-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",O=C(O)Cc1ccccc1,C8H8O2,pos_1_1proton,136.052429496,WLJVXDMOQOGPHL,Shikimates and Phenylpropanoids,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
3451,2525,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,1,6.5
3452,2525,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5
3453,2525,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
3454,2525,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZRSNZINYAWTAHE-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COc1ccc(C=O)cc1,C8H8O2,pos_1_1proton,136.052429496,ZRSNZINYAWTAHE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
3455,2525,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QPJVMBTYPHYUOC-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",COC(=O)c1ccccc1,C8H8O2,pos_1_1proton,136.052429496,QPJVMBTYPHYUOC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
3456,2525,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QPJVMBTYPHYUOC-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",COC(=O)c1ccccc1,C8H8O2,pos_1_1proton,136.052429496,QPJVMBTYPHYUOC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3457,2525,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QPJVMBTYPHYUOC-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",COC(=O)c1ccccc1,C8H8O2,pos_1_1proton,136.052429496,QPJVMBTYPHYUOC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5
3458,2525,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZWLPBLYKEWSWPD-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",Cc1ccccc1C(=O)O,C8H8O2,pos_1_1proton,136.052429496,ZWLPBLYKEWSWPD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3459,2525,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IPBVNPXQWQGGJP-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",CC(=O)Oc1ccccc1,C8H8O2,pos_1_1proton,136.052429496,IPBVNPXQWQGGJP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3460,2524,676,Terpenoids,Steroids,Cholestane steroids,0.46784383,ISDB,GQVCGTRDXSDAHC-UHFFFAOYSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3",COC1C=C2C3CCC(C(C)C=CC(C)C(C)C)C3(C)CCC2C2(C)CCC(O)CC12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Trewia nudiflora,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,3,7.371375322341919
3461,2524,676,Terpenoids,Steroids,Cholestane steroids,0.46784383,ISDB,GQVCGTRDXSDAHC-DDUFMXSOSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26-,27+,28+,29-/m0/s1",CO[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Mallotus nudiflorus,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,3,7.371375322341919
3462,2523,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_1_1potassium,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3463,2522,41,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CWNIQCOMWQROPA-RMPJHFDMSA-N,"InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16-/m1/s1",OC[C@H]1O[C@H](S/C(Cc2c[nH]c3ccccc23)=N\O)[C@H](O)[C@@H](O)[C@@H]1O,C16H20N2O6S,pos_1_1proton2acetonitrile,368.10420736,CWNIQCOMWQROPA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3464,2521,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.55457544,ISDB,SQTPXUBCYVVRHH-FHYDJSHKSA-N,"InChI=1S/C14H25NO/c1-4-5-6-7-8-12(2)11-13(3)9-10-14(15)16/h9-12H,4-8H2,1-3H3,(H2,15,16)/b10-9+,13-11+/t12-/m1/s1",CCCCCC[C@@H](C)/C=C(C)/C=C/C(N)=O,C14H25NO,,223.19361442,SQTPXUBCYVVRHH,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Halichondria japonica,119451.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Suberitida'],['Halichondriidae'],['Unknown'],['Halichondria'],['Halichondria japonica'],2,3,5.718301773071289
3465,2518,-1,,,,0.0,MS1_match,YJWLCIANOBCQGW-HZJYTTRNSA-N,"InChI=1S/C25H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-23H2,1H3,(H,26,27)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1,C25H39NO,pos_1_minus1proton1calcium,369.303164868,YJWLCIANOBCQGW,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
3466,2511,-1,,,,0.0,MS1_match,OJMMVQQUTAEWLP-UHFFFAOYSA-N,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)",CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1,C18H34N2O6S,pos_1_1proton1ethylamine,406.213757808,OJMMVQQUTAEWLP,Carbohydrates,Aminosugars and aminoglycosides,Aminoglycosides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3467,2511,-1,,,,0.0,MS1_match,OJMMVQQUTAEWLP-UHFFFAOYSA-N,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)",CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1,C18H34N2O6S,pos_1_1proton1ethylamine,406.213757808,OJMMVQQUTAEWLP,Carbohydrates,Aminosugars and aminoglycosides,Aminoglycosides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3468,2510,110,Amino acids and Peptides,Fatty Acids and Conjugates,Oxo fatty acids,0.6329232,ISDB,QEFRNWWLZKMPFJ-MFXDVPHUSA-N,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1",C[S@+]([O-])CC[C@H](N)C(=O)O,C5H11NO3S,,165.045964212,QEFRNWWLZKMPFJ,Amino acids and Peptides,Small peptides,Aminoacids,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,1,8.031692743301392
3469,2506,-1,,,,0.5117686,ISDB,KFTJQBMBWGAXNI-HCLFTBTMSA-N,"InChI=1S/C27H34O2/c1-24(2)21-11-13-27-12-10-20(26(4,29)17-27)15-22(27)25(21,3)16-19(23(24)28)14-18-8-6-5-7-9-18/h5-10,12,14,20-22,29H,11,13,15-17H2,1-4H3/b19-14+/t20-,21+,22-,25+,26-,27+/m0/s1",CC1(C)C(=O)/C(=C/c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3,C27H34O2,,390.255880328,KFTJQBMBWGAXNI,Terpenoids,Diterpenoids,Atisane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,0,6.047074317932129
3470,2502,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_1_1sodium,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3471,2499,13,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,NGFMICBWJRZIBI-UJPOAAIJSA-N,"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1",OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O7,pos_1_1proton1methanol,286.105252916,NGFMICBWJRZIBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3472,2499,13,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,ZLSPFPMOZWBGKH-UHFFFAOYSA-O,"InChI=1S/C15H21NO5/c1-16(2,3)10-15(19)21-14(18)8-6-11-5-7-12(17)13(9-11)20-4/h5-9,15,19H,10H2,1-4H3/p+1",COc1cc(C=CC(=O)OC(O)C[N+](C)(C)C)ccc1O,C15H22NO5+,pos_1_1sodium,296.14924922409,ZLSPFPMOZWBGKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3473,2498,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.751298189163208
3474,2498,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,9.751298189163208
3475,2498,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-IXWMQOLASA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+",CCCCC/C=C\C/C=C/CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,9.751298189163208
3476,2498,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,1,9.751298189163208
3477,2498,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.751298189163208
3478,2498,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,1,9.751298189163208
3479,2498,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,1,9.751298189163208
3480,2498,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,1,9.751298189163208
3481,2498,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,9.751298189163208
3482,2498,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.751298189163208
3483,2498,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,9.751298189163208
3484,2498,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81282455,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,9.751298189163208
3485,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3486,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3487,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3488,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3489,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3490,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3491,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0
3492,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3493,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0
3494,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3495,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0
3496,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0
3497,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3498,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0
3499,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0
3500,2496,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3501,2494,327,Fatty acids,Sphingolipids,Sphingoid bases,0.31214756,ISDB,YNBJXCBPPYCLMH-UHFFFAOYSA-N,"InChI=1S/C14H27NO2/c1-4-5-6-7-8-9-10-11-14(17)12(2)15-13(3)16/h6-7,12,14,17H,4-5,8-11H2,1-3H3,(H,15,16)",CCCC=CCCCCC(O)C(C)NC(C)=O,C14H27NO2,,241.204179104,YNBJXCBPPYCLMH,,,,Clavelina phlegraea,850955.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Clavelinidae'],['Unknown'],['Clavelina'],['Clavelina oblonga'],2,0,3.2485902309417725
3502,2494,327,Fatty acids,Sphingolipids,Sphingoid bases,0.31214756,ISDB,YNBJXCBPPYCLMH-XBWLEZLWSA-N,"InChI=1S/C14H27NO2/c1-4-5-6-7-8-9-10-11-14(17)12(2)15-13(3)16/h6-7,12,14,17H,4-5,8-11H2,1-3H3,(H,15,16)/b7-6-/t12-,14+/m1/s1",CCC/C=C\CCCC[C@H](O)[C@@H](C)NC(C)=O,C14H27NO2,,241.204179104,YNBJXCBPPYCLMH,,,,Clavelina oblonga,850955.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Clavelinidae'],['Unknown'],['Clavelina'],['Clavelina oblonga'],2,0,3.2485902309417725
3503,2493,-1,,,,0.0,MS1_match,WADMTJKRYLAHQV-GYVNTCMOSA-N,"InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28-,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C,C29H50O5,pos_1_1proton1ethylamine,478.3658247,WADMTJKRYLAHQV,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3504,2492,30,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.0,MS1_match,PHFUCJXOLZAQNH-OTMOLZNZSA-N,"InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1",CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C,C32H50O4,pos_2MMg,498.3709100799999,PHFUCJXOLZAQNH,Terpenoids,Triterpenoids,Ursane and Taraxastane triterpenoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
3505,2492,30,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.0,MS1_match,PHFUCJXOLZAQNH-OTMOLZNZSA-N,"InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1",CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C,C32H50O4,pos_2MMg,498.3709100799999,PHFUCJXOLZAQNH,Terpenoids,Triterpenoids,Ursane and Taraxastane triterpenoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
3506,2490,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.0,MS1_match,BBIXOODYWPFNDT-CIUDSAMLSA-N,"InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,C11H20N2O3,pos_1_1proton,228.1473925,BBIXOODYWPFNDT,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
3507,2489,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3508,2489,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
3509,2489,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
3510,2489,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,VRYSUGWFYFXWLB-UHFFFAOYSA-N,"InChI=1S/C9H17NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3",C[S+]([O-])CCCCCCCC#N,C9H17NOS,pos_1_1proton1dmso,187.103085164,VRYSUGWFYFXWLB,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3511,2489,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,XQZVZULJKVALRI-UHFFFAOYSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3",C[S+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1isopropanol,205.0595061,XQZVZULJKVALRI,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
3512,2489,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,XQZVZULJKVALRI-LBPRGKRZSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1",C[S@+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1isopropanol,205.0595061,XQZVZULJKVALRI,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
3513,2489,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_2_2proton1ammonium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3514,2489,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_2_2proton1ammonium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3515,2486,-1,,,,0.0,MS1_match,DGUIKAVSMBLZCL-MKSLXUROSA-N,"InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m1/s1",C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@@H]1C,C20H28O3,pos_2MHNH3,316.203844756,DGUIKAVSMBLZCL,Terpenoids,Diterpenoids,Cassane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3516,2482,82,Alkaloids,Tyrosine alkaloids,Dicarboxylic acids,0.0,MS1_match,FERSMFQBWVBKQK-CXTTVELOSA-N,"InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1",CC(C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,C16H27NO11,pos_1_1proton1isopropanol,409.1584106839998,FERSMFQBWVBKQK,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3517,2479,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.0,MS1_match,AZXBADPWXOWMKQ-ZETCQYMHSA-N,"InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)/t7-/m0/s1",N[C@@H](Cc1ccc(O)c(C(=O)O)c1)C(=O)O,C10H11NO5,pos_2_2proton3acetonitrile,225.063722452,AZXBADPWXOWMKQ,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0
3518,2478,152,Fatty acids,Fatty acyls,Hydrocarbons,0.6867411,ISDB,DSFNZXRWOVOIGV-UHFFFAOYSA-N,"InChI=1S/C17H28/c1-6-15(4)11-9-13-17(8-3)14-10-12-16(5)7-2/h6,11-13H,1,7-10,14H2,2-5H3",C=CC(C)=CCC=C(CC)CCC=C(C)CC,C17H28,,232.219100896,DSFNZXRWOVOIGV,Fatty acids,Fatty acyls,Hydrocarbons,Myrmica scabrinodis,341457.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Formicidae'],['Myrmicini'],['Myrmica'],['Myrmica scabrinodis'],4,3,8.246964454650879
3519,2477,745,Amino acids and Peptides,Aminosugars and aminoglycosides,Phenylethanoids,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton1ammonium,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
3520,2477,745,Amino acids and Peptides,Aminosugars and aminoglycosides,Phenylethanoids,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton1ammonium,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
3521,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Sorbus cuspidata,3903537.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Maleae'],['Sorbus'],['Sorbus cuspidata'],4,2,7.091777324676514
3522,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Camptacra gracilis,895482.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Camptacra'],['Camptacra gracilis'],4,2,7.091777324676514
3523,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia hodgsonii,619949.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia hodgsonii'],4,2,7.091777324676514
3524,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia lamarum,288386.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia lamarum'],4,2,7.091777324676514
3525,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia subspicata,119662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia subspicata'],4,2,7.091777324676514
3526,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia nanchuanica,7051957.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia nanchuanica'],4,2,7.091777324676514
3527,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia fischeri,619951.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia fischeri'],4,2,7.091777324676514
3528,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia japonica,483666.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia japonica'],4,2,7.091777324676514
3529,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia dentata,1010107.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia dentata'],4,2,7.091777324676514
3530,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-JTQLQIEISA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m0/s1",C=C(C)[C@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia sagitta,1010113.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia sagitta'],4,2,7.091777324676514
3531,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia dolichobotrys,619961.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia dolichobotrys'],4,2,7.091777324676514
3532,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-UHFFFAOYSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3",C=C(C)C1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia odontomanes,7610300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia odontomanes'],4,2,7.091777324676514
3533,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-JTQLQIEISA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m0/s1",C=C(C)[C@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Fallopia multiflora var. ciliinervis,362471.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Polygonaceae'],['Polygoneae'],['Fallopia'],['Fallopia multiflora'],4,2,7.091777324676514
3534,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,2,7.091777324676514
3535,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia veitchiana,240222.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Ligularia veitchiana'],4,2,7.091777324676514
3536,2476,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.52294433,ISDB,DOXGAJNACWJRHA-SNVBAGLBSA-N,"InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1",C=C(C)[C@@H]1CCc2cc(O)cc(C=O)c2C1,C14H16O2,,216.115029752,DOXGAJNACWJRHA,Terpenoids,Sesquiterpenoids,Noreudesmane sesquiterpenoids,Ligularia,515694.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Ligularia'],['Unknown'],4,2,7.091777324676514
3537,2475,-1,,,,0.0,MS1_match,RZRVFWGHJJZBJQ-XNISGKROSA-N,"InChI=1S/C16H17NO7/c1-22-17-7-9(10-4-2-3-5-11(10)17)6-15(20)14(19)24-13-12(18)8-23-16(13,15)21/h2-5,7,12-13,18,20-21H,6,8H2,1H3/t12-,13+,15+,16-/m0/s1",COn1cc(C[C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)c2ccccc21,C16H17NO7,pos_1_1sodium,335.100501884,RZRVFWGHJJZBJQ,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0
3538,2474,-1,,,,0.0,MS1_match,VOXZDWNPVJITMN-WKUFJEKOSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O,C18H24O2,pos_2MMg,272.177630008,VOXZDWNPVJITMN,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3539,2473,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-QHAYPTCMSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,C16H18O8,pos_1_1proton1ammonium,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3540,2473,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-OTCYKTEZSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O8,pos_1_1proton1ammonium,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3541,2473,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-QHAYPTCMSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,C16H18O8,pos_1_1proton1ammonium,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3542,2473,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-OTCYKTEZSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O8,pos_1_1proton1ammonium,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3543,2473,-1,,,,0.0,MS1_match,OQZPHKHJQADXAS-CKMVWSRUSA-N,"InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1",O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12,C15H17NO7,pos_1_1proton1methanol,323.100501884,OQZPHKHJQADXAS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3544,2473,-1,,,,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton1ethylamine,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3545,2473,-1,,,,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton1ethylamine,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3546,2473,-1,,,,0.0,MS1_match,NZLXTWAEDURRNL-TZNOJPMFSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton1ethylamine,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
3547,2473,-1,,,,0.0,MS1_match,YUDPTGPSBJVHCN-YJUJGKJLSA-N,"InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16?/m1/s1",Cc1cc(=O)oc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C16H18O8,pos_1_1proton1ammonium,338.100167536,YUDPTGPSBJVHCN,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3548,2473,-1,,,,0.0,MS1_match,BNOTVQGTWXPTHW-VUDGCMKMSA-N,"InChI=1S/C16H18O8/c1-21-12-8-10(4-6-11(12)17)5-7-14(18)24-13(16(20)23-3)9-15(19)22-2/h4-8,13,17H,9H2,1-3H3/b7-5+/t13-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OC,C16H18O8,pos_1_1proton1ammonium,338.100167536,BNOTVQGTWXPTHW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3549,2472,-1,,,,0.649376,ISDB,FHRYFVKKDRFMLY-YWEYNIOJSA-N,"InChI=1S/C11H11NO5/c1-17-11(16)8(12-6-13)4-7-2-3-9(14)10(15)5-7/h2-6,14-15H,1H3,(H,12,13)/b8-4-",COC(=O)/C(=C/c1ccc(O)c(O)c1)NC=O,C11H11NO5,,237.063722452,FHRYFVKKDRFMLY,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Penicillium oxalicum,298795.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Penicillium'],['Penicillium oxalicum'],1,0,3.597503900527954
3550,2471,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,BOTWFXYSPFMFNR-PYDDKJGSSA-N,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1",C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,C20H40O,pos_1_1proton1ammonium,296.3079159,BOTWFXYSPFMFNR,Terpenoids,Diterpenoids,Phytane diterpenoids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
3551,2471,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,BOTWFXYSPFMFNR-PYDDKJGSSA-N,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1",C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,C20H40O,pos_1_1proton1ammonium,296.3079159,BOTWFXYSPFMFNR,Terpenoids,Diterpenoids,Phytane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3552,2471,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,BOTWFXYSPFMFNR-PYDDKJGSSA-N,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1",C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,C20H40O,pos_1_1proton1ammonium,296.3079159,BOTWFXYSPFMFNR,Terpenoids,Diterpenoids,Phytane diterpenoids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
3553,2471,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,BOTWFXYSPFMFNR-PYDDKJGSSA-N,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1",C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,C20H40O,pos_1_1proton1ammonium,296.3079159,BOTWFXYSPFMFNR,Terpenoids,Diterpenoids,Phytane diterpenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3554,2471,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,BOTWFXYSPFMFNR-PFIWFTBQSA-N,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m0/s1",C/C(=C\CO)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C,C20H40O,pos_1_1proton1ammonium,296.3079159,BOTWFXYSPFMFNR,Terpenoids,Diterpenoids,Phytane diterpenoids,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,0,6.0
3555,2469,218,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ODHCTXKNWHHXJC-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)",O=C1CCC(C(=O)O)N1,C5H7NO3,pos_1_1proton1ethylamine,129.042593084,ODHCTXKNWHHXJC,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3556,2469,218,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WFOFKRKDDKGRIK-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)",O=C(O)C1CC(O)C=N1,C5H7NO3,pos_1_1proton1ethylamine,129.042593084,WFOFKRKDDKGRIK,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3557,2469,218,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,BXRLWGXPSRYJDZ-VKHMYHEASA-N,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1",N#CC[C@H](N)C(=O)O,C4H6N2O2,pos_1_1proton1isopropanol,114.042927432,BXRLWGXPSRYJDZ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3558,2468,3,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QHJVKUDIQWLPMG-QCZIMINSSA-N,"InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+/t24-,25+,26+,29+,30+,31+,33+,34+,35-,36-,39+,40+,41+,42-,43-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O,C43H48O24,pos_1_1proton,948.2535524160004,QHJVKUDIQWLPMG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
3559,2468,3,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,QHJVKUDIQWLPMG-QCZIMINSSA-N,"InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+/t24-,25+,26+,29+,30+,31+,33+,34+,35-,36-,39+,40+,41+,42-,43-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O,C43H48O24,pos_1_1proton,948.2535524160004,QHJVKUDIQWLPMG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
3560,2467,625,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.42123023,ISDB,AUJXJFHANFIVKH-UHFFFAOYSA-N,"InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3",COC(=O)C=Cc1ccc(O)c(OC)c1,C11H12O4,,208.073558864,AUJXJFHANFIVKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,9.184920907020569
3561,2465,46,Alkaloids,Fatty acyls,Hydrocarbons,0.48316634,ISDB,JILCEWWZTBBOFS-UHFFFAOYSA-N,"InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3",CNc1c(C)n(C)n(-c2ccccc2)c1=O,C12H15N3O,,217.1215121,JILCEWWZTBBOFS,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,3.4326653480529785
3562,2464,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.36780235,ISDB,UKJNXTVDKHBUGX-UHFFFAOYSA-N,"InChI=1S/C14H18O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h3,5,10,12,15-16H,1,7,9,11,13-14H2",OCC=CC#CC#CCC=CCCCCO,C14H18O2,,218.130679816,UKJNXTVDKHBUGX,Fatty acids,Fatty acyls,Fatty alcohols,Centaurea ruthenica,337133.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Rhaponticoides'],['Rhaponticoides ruthenica'],4,2,6.471209406852722
3563,2464,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.36780235,ISDB,UKJNXTVDKHBUGX-UHFFFAOYSA-N,"InChI=1S/C14H18O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h3,5,10,12,15-16H,1,7,9,11,13-14H2",OCC=CC#CC#CCC=CCCCCO,C14H18O2,,218.130679816,UKJNXTVDKHBUGX,Fatty acids,Fatty acyls,Fatty alcohols,Rhaponticoides ruthenica,337133.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Rhaponticoides'],['Rhaponticoides ruthenica'],4,2,6.471209406852722
3564,2463,355,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,JQOHKCDMINQZRV-WDSKDSINSA-N,"InChI=1S/C9H15N3O4/c10-7(13)4-6(9(15)16)12-8(14)5-2-1-3-11-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16)/t5-,6-/m0/s1",NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O,C9H15N3O4,pos_2MH,229.10625596,JQOHKCDMINQZRV,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
3565,2460,-1,,,,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_1_1proton,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3566,2460,-1,,,,0.0,MS1_match,SRSPQXBFDCGXIZ-JTQLQIEISA-N,"InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1",N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)O,C12H17N3O4,pos_1_1sodium1acetonitrile,267.121906024,SRSPQXBFDCGXIZ,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3567,2458,-1,,,,0.0,MS1_match,JLDIWYKSFMPIDW-UHFFFAOYSA-N,"InChI=1S/C20H40O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h21H,1-19H2,(H,22,23)",O=C(O)CCCCCCCCCCCCCCCCCCCO,C20H40O3,pos_1_1proton1acetonitrile,328.29774514,JLDIWYKSFMPIDW,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3568,2454,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus unguiculatus,362065.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus unguiculatus'],1,3,3.3568166494369507
3569,2454,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus coruscus,362065.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus unguiculatus'],1,3,3.3568166494369507
3570,2454,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Crassostrea gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,3,3.3568166494369507
3571,2454,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Magallana gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,3,3.3568166494369507
3572,2454,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Halocynthia roretzi,672826.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Pyuridae'],['Unknown'],['Halocynthia'],['Halocynthia roretzi'],1,3,3.3568166494369507
3573,2454,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Styela plicata,750985.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Styelidae'],['Unknown'],['Styela'],['Styela plicata'],1,3,3.3568166494369507
3574,2454,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Botryllus schlosseri,487091.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Styelidae'],['Unknown'],['Botryllus'],['Botryllus schlosseri'],1,3,3.3568166494369507
3575,2454,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Ciona intestinalis,744224.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Cionidae'],['Unknown'],['Ciona'],['Ciona intestinalis'],1,3,3.3568166494369507
3576,2454,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Styela clava,750983.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Styelidae'],['Unknown'],['Styela'],['Styela clava'],1,3,3.3568166494369507
3577,2454,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Aplidium pliciferum,861221.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Polyclinidae'],['Unknown'],['Aplidium'],['Aplidium pliciferum'],1,3,3.3568166494369507
3578,2454,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus edulis,499751.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus edulis'],1,3,3.3568166494369507
3579,2454,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Asterias amurensis,721266.0,['Eukaryota'],['Metazoa'],['Echinodermata'],['Asteroidea'],['Forcipulatida'],['Asteriidae'],['Unknown'],['Asterias'],['Asterias amurensis'],1,3,3.3568166494369507
3580,2454,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Patiria pectinifera,977093.0,['Eukaryota'],['Metazoa'],['Echinodermata'],['Asteroidea'],['Valvatida'],['Asterinidae'],['Unknown'],['Patiria'],['Patiria pectinifera'],1,3,3.3568166494369507
3581,2454,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Fusinus perplexus,2898055.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Gastropoda'],['Neogastropoda'],['Fasciolariidae'],['Unknown'],['Fusinus'],['Fusinus perplexus'],1,3,3.3568166494369507
3582,2454,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.21420416,ISDB,WSLGBPCJDUQFND-ALQDXPNJSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13?,19-14+,28-15?,29-16+,30-18?,31-20+,36-24-",CC(C#CC1=C(C)CC(O)CC1(C)C)=CC=CC(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)C1(C)CC(O)CC1(C)C,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus californianus,1025558.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus californianus'],1,3,3.3568166494369507
3583,2453,834,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.46744394,ISDB,DSOAOEFDXTZFDT-UHFFFAOYSA-N,"InChI=1S/C13H23NO4/c1-4-7(2)13(17)18-12-10-6-8(15)5-9(11(12)16)14(10)3/h7-12,15-16H,4-6H2,1-3H3",CCC(C)C(=O)OC1C(O)C2CC(O)CC1N2C,C13H23NO4,,257.162708216,DSOAOEFDXTZFDT,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Datura stramonium,822825.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Datureae'],['Datura'],['Datura stramonium'],4,3,7.369775772094727
3584,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
3585,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IJFXRHURBJZNAO-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1cccc(O)c1,C7H6O3,pos_1_1proton,138.031694052,IJFXRHURBJZNAO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3586,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
3587,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5
3588,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,1,6.5
3589,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
3590,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
3591,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5
3592,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
3593,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3594,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
3595,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5
3596,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tatarica,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,1,6.5
3597,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tataria,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,1,6.5
3598,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5
3599,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,1,6.5
3600,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3601,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
3602,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5
3603,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
3604,2452,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IBGBGRVKPALMCQ-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",O=Cc1ccc(O)c(O)c1,C7H6O3,pos_1_1proton,138.031694052,IBGBGRVKPALMCQ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5
3605,2446,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MCH3CNNa,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
3606,2446,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MCH3CNNa,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
3607,2446,-1,,,,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1sodium1acetonitrile,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3608,2444,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.22746018,ISDB,MJGXIOUQXYXGLP-UHFFFAOYSA-N,"InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)",CSCCCCCCCC(=O)C(=O)O,C10H18O3S,,218.097665436,MJGXIOUQXYXGLP,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.409840703010559
3609,2442,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1sodium,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3610,2442,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1sodium,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3611,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3612,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3613,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3614,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3615,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3616,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3617,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0
3618,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3619,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0
3620,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3621,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0
3622,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0
3623,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3624,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0
3625,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0
3626,2441,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ammonium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3627,2439,-1,,,,0.0,MS1_match,JMVXRLMOIOTWSB-UYVJFODRSA-N,"InChI=1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3/t8-,15-,18+,19+,20-,21+/m1/s1",C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O,C21H22O10,pos_1_1proton,434.121296904,JMVXRLMOIOTWSB,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3628,2436,190,Terpenoids,Sesterterpenoids,Ophiobolane sesterterpenoids,0.24935198,ISDB,LEKZSODPLNANJP-ZSNUMUKESA-N,"InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,18,21-24H,5,7,9-10,12-16H2,1-4,6H3/t18-,21+,22+,23+,24-,25+/m0/s1",C=C1CC[C@@H]2C(C)=CC[C@H]3[C@@H]([C@@H](C)CCC=C(C)C)CC[C@]3(C)C[C@H]12,C25H40,,340.31300128,LEKZSODPLNANJP,Terpenoids,Sesterterpenoids,Ophiobolane sesterterpenoids,Aspergillus clavatus,550765.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Aspergillus'],['Aspergillus clavatus'],1,3,3.497407913208008
3629,2430,32,,,,0.0,MS1_match,YHHSONZFOIEMCP-UHFFFAOYSA-O,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",C[N+](C)(C)CCOP(=O)(O)O,C5H15NO4P+,pos_1_1proton,184.07332101009,YHHSONZFOIEMCP,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3630,2430,32,,,,0.0,MS1_match,YMDXZJFXQJVXBF-STHAYSLISA-N,"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1",C[C@@H]1O[C@@H]1P(=O)(O)O,C3H7O4P,pos_1_1proton1ethylamine,138.008195334,YMDXZJFXQJVXBF,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3631,2428,376,Fatty acids,Eicosanoids,Isoprostanes,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1sodium,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3632,2427,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.7366613,ISDB,PORPGKSIWVNTJC-XTEVQFBVSA-N,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-15H,2-7,16-17H2,1H3,(H,19,20)/b9-8?,11-10?,13-12?,15-14+",CCCCCCCC=CC=CC=C/C=C/CCC(=O)O,C18H28O2,,276.208930136,PORPGKSIWVNTJC,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Ixora chinensis,319890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora chinensis'],4,2,7.946645259857178
3633,2426,861,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",0.2234888,ISDB,PGYAYSRVSAJXTE-UHFFFAOYSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3",CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C,C40H56O4,,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.393955171108246
3634,2426,861,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",0.2234888,ISDB,PGYAYSRVSAJXTE-FTLOKQSXSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,8.393955171108246
3635,2426,861,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",0.2234888,ISDB,PGYAYSRVSAJXTE-FTLOKQSXSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,8.393955171108246
3636,2426,861,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",0.2234888,ISDB,PGYAYSRVSAJXTE-FTLOKQSXSA-N,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C40H56O4,,600.417860272,PGYAYSRVSAJXTE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,8.393955171108246
3637,2425,-1,,,,0.0,MS1_match,XCTHZFGSVQBHBW-IUCAKERBSA-N,"InChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O,C11H22N2O3,pos_1_1proton,230.163042564,XCTHZFGSVQBHBW,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3638,2425,-1,,,,0.0,MS1_match,YYIUHLPAZILPSG-SMILAEQMSA-N,"InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/t8-,9?,10-/m0/s1",CC(=O)O[C@H]1CCN2C[C@@H](N)CCC12,C10H18N2O2,pos_1_1proton1methanol,198.136827816,YYIUHLPAZILPSG,Alkaloids,Lysine alkaloids,Indolizidine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3639,2424,152,Fatty acids,Fatty acyls,Hydrocarbons,0.5985496,ISDB,VRPRIAVYSREHAN-UHFFFAOYSA-N,"InChI=1S/C18H30/c1-3-4-5-6-7-8-9-11-14-17(2)18-15-12-10-13-16-18/h10,12-13,15-17H,3-9,11,14H2,1-2H3",CCCCCCCCCCC(C)c1ccccc1,C18H30,,246.23475096,VRPRIAVYSREHAN,,,,Acca sellowiana,9529.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Myrtales'],['Myrtaceae'],['Myrteae'],['Acca'],['Acca sellowiana'],1,0,3.394198417663574
3640,2423,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OMSJCIOTCFHSIT-KNUOEEMSSA-N,"InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1",O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12,C15H15NO6,pos_1_1proton,305.0899372,OMSJCIOTCFHSIT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3641,2422,10,Amino acids and Peptides,Small peptides,Aminoacids,0.68378854,ISDB,RFCVXVPWSPOMFJ-STQMWFEESA-N,"InChI=1S/C15H22N2O3/c1-10(2)8-13(15(19)20)17-14(18)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1",CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,C15H22N2O3,,278.163042564,RFCVXVPWSPOMFJ,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,9.735154151916504
3642,2419,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton1ethylamine,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3643,2419,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton1ethylamine,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3644,2418,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,6.5
3645,2418,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5
3646,2418,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,SECPZKHBENQXJG-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)",CCCCCCC=CCCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
3647,2418,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,NJTVGRDDFBKQLU-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h8-9H,2-7,10-15H2,1H3,(H,17,18)",CCCCCCCC=CCCCCCCC(=O)O,C16H30O2,pos_2MFe,254.2245802,NJTVGRDDFBKQLU,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3648,2417,463,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,IXODJGLAVBPVSW-UHFFFAOYSA-N,"InChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3,(H,26,27)",CCCCCCCCCCCCCCCCCC(=O)NCc1ccccc1,C25H43NO,pos_1_minus1proton1magnesium,373.334464996,IXODJGLAVBPVSW,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5
3649,2415,-1,,,,0.0,MS1_match,GKHCBYYBLTXYEV-UJPOAAIJSA-N,"InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1",OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,C13H18O6,pos_1_1proton1isopropanol,270.110338296,GKHCBYYBLTXYEV,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3650,2415,-1,,,,0.0,MS1_match,KDXKERNSBIXSRK-UHFFFAOYSA-N,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)",NCCCCC(N)C(=O)O,C6H14N2O2,pos_2MK,146.105527688,KDXKERNSBIXSRK,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3651,2415,-1,,,,0.0,MS1_match,KDXKERNSBIXSRK-YFKPBYRVSA-N,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",NCCCC[C@H](N)C(=O)O,C6H14N2O2,pos_2MK,146.105527688,KDXKERNSBIXSRK,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
3652,2415,-1,,,,0.0,MS1_match,KDXKERNSBIXSRK-UHFFFAOYSA-N,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)",NCCCCC(N)C(=O)O,C6H14N2O2,pos_2MK,146.105527688,KDXKERNSBIXSRK,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3653,2414,170,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,0.2164536,ISDB,QSGZRCKKGZPIIZ-RPXSYWBFSA-N,"InChI=1S/C21H38O11/c1-11(5-4-7-21(2,3)28)6-8-29-20-18(27)16(25)15(24)13(32-20)10-31-19-17(26)14(23)12(22)9-30-19/h6,12-20,22-28H,4-5,7-10H2,1-3H3/b11-6+/t12-,13+,14+,15+,16-,17+,18+,19-,20+/m0/s1",C/C(=C\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)(C)O,C21H38O11,,466.241412036,QSGZRCKKGZPIIZ,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Rhodiola rosea,914930.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Rhodiola'],['Rhodiola rosea'],4,3,6.365814387798309
3654,2414,170,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,0.2164536,ISDB,QSGZRCKKGZPIIZ-RPXSYWBFSA-N,"InChI=1S/C21H38O11/c1-11(5-4-7-21(2,3)28)6-8-29-20-18(27)16(25)15(24)13(32-20)10-31-19-17(26)14(23)12(22)9-30-19/h6,12-20,22-28H,4-5,7-10H2,1-3H3/b11-6+/t12-,13+,14+,15+,16-,17+,18+,19-,20+/m0/s1",C/C(=C\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)(C)O,C21H38O11,,466.241412036,QSGZRCKKGZPIIZ,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Rhodiola sachalinensis,581648.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Rhodiola'],['Rhodiola sachalinensis'],4,3,6.365814387798309
3655,2414,170,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,0.2164536,ISDB,QSGZRCKKGZPIIZ-UHFFFAOYSA-N,"InChI=1S/C21H38O11/c1-11(5-4-7-21(2,3)28)6-8-29-20-18(27)16(25)15(24)13(32-20)10-31-19-17(26)14(23)12(22)9-30-19/h6,12-20,22-28H,4-5,7-10H2,1-3H3",CC(=CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)CCCC(C)(C)O,C21H38O11,,466.241412036,QSGZRCKKGZPIIZ,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Rhodiola crenulata,1024602.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Rhodiola'],['Rhodiola crenulata'],4,3,6.365814387798309
3656,2412,-1,,,,0.0,MS1_match,PCLHVGYGQYOJEF-UHFFFAOYSA-N,"InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,C28H46O3,pos_1_1proton1methanol,430.344695332,PCLHVGYGQYOJEF,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3657,2412,-1,,,,0.0,MS1_match,DYENWMUXSKPFLC-KBEVHYEMSA-N,"InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C29H50O4,pos_1_1proton,462.37091007999993,DYENWMUXSKPFLC,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3658,2412,-1,,,,0.0,MS1_match,DYENWMUXSKPFLC-KBEVHYEMSA-N,"InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1",CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C29H50O4,pos_1_1proton,462.37091007999993,DYENWMUXSKPFLC,Terpenoids,Steroids,Cholestane steroids,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
3659,2408,18,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,WRLCNNSWESNISL-UHFFFAOYSA-O,"InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1",C[N+](C)(C)CCOC(=O)C=Cc1ccc(O)cc1,C14H20NO3+,pos_2MHCH3CN,250.14376992009,WRLCNNSWESNISL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
3660,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3661,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3662,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3663,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3664,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
3665,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3666,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3667,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
3668,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3669,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
3670,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3671,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
3672,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3673,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3674,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3675,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3676,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3677,2402,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3678,2400,638,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,OWNLLILEAVFEFO-UHFFFAOYSA-N,"InChI=1S/C17H34O4/c1-21-17(20)14-10-5-3-2-4-8-12-16(19)13-9-6-7-11-15-18/h16,18-19H,2-15H2,1H3",COC(=O)CCCCCCCCC(O)CCCCCCO,C17H34O4,pos_1_1proton1acetonitrile,302.245709568,OWNLLILEAVFEFO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3679,2395,549,Fatty acids,Fatty acyls,Hydrocarbons,0.7375155,ISDB,JEBIMSVVDVTZIY-UHFFFAOYSA-N,"InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,17H,2-5,8,11-16H2,1H3",CCCCCC=CCC=CCCCCCCC=O,C17H30O,,250.22966558,JEBIMSVVDVTZIY,Fatty acids,Fatty acyls,Fatty aldehydes,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,2,7.950062036514282
3680,2394,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_2_1calcium,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3681,2394,-1,,,,0.0,MS1_match,VAFNMNRKDDAKRM-LLVKDONJSA-N,"InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1",O=C(O)C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C14H14N2O5,pos_1_1proton1methanol,290.090271548,VAFNMNRKDDAKRM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3682,2394,-1,,,,0.0,MS1_match,OMSJCIOTCFHSIT-KNUOEEMSSA-N,"InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1",O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12,C15H15NO6,pos_1_1proton1ammonium,305.0899372,OMSJCIOTCFHSIT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3683,2394,-1,,,,0.0,MS1_match,KRGPXXHMOXVMMM-CIUDSAMLSA-N,"InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1",N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O,C12H21N3O6,pos_2MCa,303.143035392,KRGPXXHMOXVMMM,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3684,2394,-1,,,,0.0,MS1_match,KRGPXXHMOXVMMM-CIUDSAMLSA-N,"InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1",N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O,C12H21N3O6,pos_2MCa,303.143035392,KRGPXXHMOXVMMM,Amino acids and Peptides,Small peptides,Aminoacids,Lepidium draba,209750.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium draba'],6,0,6.0
3685,2393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3686,2393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
3687,2393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3688,2393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3689,2393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
3690,2393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
3691,2393,-1,,,,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1sodium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3692,2392,-1,,,,0.0,MS1_match,XWOBNBRUDDUEEY-UWVGGRQHSA-N,"InChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1",CC(C)C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,C12H20N4O3,pos_1_1proton2acetonitrile,268.1535405,XWOBNBRUDDUEEY,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3693,2392,-1,,,,0.0,MS1_match,MKYUCBXUUSZMQB-MKZMYESJSA-N,"InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+",CC/C=C\CC(O)C(O)/C=C/C(O)CCCCCCCC(=O)O,C18H32O5,pos_1_1sodium,328.224974124,MKYUCBXUUSZMQB,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3694,2391,48,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,LWEHRPZXRYZMDC-UJPOAAIJSA-N,"InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1",COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O8,pos_2MHNH3,302.100167536,LWEHRPZXRYZMDC,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
3695,2388,-1,,,,0.0,MS1_match,OVRNDRQMDRJTHS-FMDGEEDCSA-N,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,C8H15NO6,pos_1_1potassium,221.0899372,OVRNDRQMDRJTHS,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3696,2388,-1,,,,0.0,MS1_match,MBLBDJOUHNCFQT-LXGUWJNJSA-N,"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1",CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,C8H15NO6,pos_1_1potassium,221.0899372,MBLBDJOUHNCFQT,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3697,2387,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,MUFXDFWAJSPHIQ-XDTLVQLUSA-N,"InChI=1S/C15H22N2O4/c1-3-9(2)13(16)14(19)17-12(15(20)21)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,12-,13-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,C15H22N2O4,pos_2_2sodium,294.157957184,MUFXDFWAJSPHIQ,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
3698,2387,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,QJKMCQRFHJRIPU-XDTLVQLUSA-N,"InChI=1S/C15H22N2O4/c1-3-9(2)13(15(20)21)17-14(19)12(16)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,12-,13-/m0/s1",CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,C15H22N2O4,pos_2_2sodium,294.157957184,QJKMCQRFHJRIPU,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3699,2386,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_1_1proton1ethylamine,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3700,2386,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_1_1proton1ethylamine,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3701,2385,-1,,,,0.0,MS1_match,SRBFZHDQGSBBOR-SQOUGZDYSA-N,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m1/s1",O[C@H]1[C@H](O)[C@H](O)OC[C@H]1O,C5H10O5,pos_2MK,150.05282342,SRBFZHDQGSBBOR,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3702,2385,-1,,,,0.0,MS1_match,PYMYPHUHKUWMLA-UOWFLXDJSA-N,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1",O=C[C@@H](O)[C@@H](O)[C@H](O)CO,C5H10O5,pos_2MK,150.05282342,PYMYPHUHKUWMLA,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3703,2385,-1,,,,0.0,MS1_match,GEZJVEGHJRPQEX-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(15)3-6(7)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O9,pos_1_1sodium,316.079432092,GEZJVEGHJRPQEX,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3704,2385,-1,,,,0.0,MS1_match,CBTFERBMQQAROP-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C13H16O9,pos_1_1sodium,316.07943209199993,CBTFERBMQQAROP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
3705,2385,-1,,,,0.0,MS1_match,CBTFERBMQQAROP-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C13H16O9,pos_1_1sodium,316.07943209199993,CBTFERBMQQAROP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
3706,2385,-1,,,,0.0,MS1_match,KVRUHZSAKSIVTD-JEUROIALSA-N,"InChI=1S/C13H16O9/c14-4-7-9(16)10(17)11(18)13(22-7)21-6-3-1-2-5(8(6)15)12(19)20/h1-3,7,9-11,13-18H,4H2,(H,19,20)/t7-,9-,10+,11-,13-/m1/s1",O=C(O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,C13H16O9,pos_1_1sodium,316.079432092,KVRUHZSAKSIVTD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
3707,2383,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-PYTIZSGZSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21?,22-,23-,24?,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(C)[C@H](O)C(O)[C@@H]2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3708,2383,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
3709,2383,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
3710,2383,-1,,,,0.0,MS1_match,HGWRKIOMUDWHHZ-WJRKJMBXSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-25(39)27(21(35)17(8-30)42-26)44-28-24(38)23(37)20(34)16(7-29)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24-,25+,26+,27+,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.169034944,HGWRKIOMUDWHHZ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
3711,2383,-1,,,,0.0,MS1_match,AQQFWSYLUDMDBP-ODEMIOGVSA-N,"InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1",COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.169034944,AQQFWSYLUDMDBP,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0
3712,2383,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
3713,2383,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3714,2383,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
3715,2383,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-UHFFFAOYSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3",COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C(O)CO)C(O)C2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.169034944,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Syrenia siliculosa,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
3716,2383,-1,,,,0.0,MS1_match,NEJKEXUJCSYMCC-NUBQEMHQSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c(=O)c2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,NEJKEXUJCSYMCC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3717,2383,-1,,,,0.0,MS1_match,FQPIJXGAKOKCQL-FUEXJSSKSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-14(19)23-12(8-13(17)18)15(20)22-2/h3-7,12,16H,8H2,1-2H3,(H,17,18)/b6-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(OC)c1,C15H16O8,pos_2MHNH3,324.084517472,FQPIJXGAKOKCQL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3718,2383,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_2MHNH3,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3719,2383,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_2MHNH3,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3720,2383,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
3721,2383,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
3722,2383,-1,,,,0.0,MS1_match,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
3723,2383,-1,,,,0.0,MS1_match,UWQOGHWNWIJMNI-KMQBRCISSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28+/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.169034944,UWQOGHWNWIJMNI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0
3724,2383,-1,,,,0.0,MS1_match,CTGMCYNSUYQXFH-FVOPLDGLSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-13(17)23-12(15(19)20)8-14(18)22-2/h3-7,12,16H,8H2,1-2H3,(H,19,20)/b6-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)O,C15H16O8,pos_2MHNH3,324.084517472,CTGMCYNSUYQXFH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3725,2383,-1,,,,0.0,MS1_match,PSRODHPZGAPALB-NGNZGEECSA-N,"InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3/t9-,14-,18-,20+,21+,22+,23+,25+,27+,28+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)ccc1O,C28H32O16,pos_1_1proton1acetonitrile,624.1690349439999,PSRODHPZGAPALB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum siliculosum,1094390.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum siliculosum'],6,0,6.0
3726,2381,627,Fatty acids,Sphingolipids,Sphingoid bases,0.57641244,ISDB,PKCDBAJESFUNQJ-BUWFCSEKSA-N,"InChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h3,6-7,15-16,18H,1,4-5,8-14,17H2,2H3/b7-6+/t15-,16+/m0/s1",C=CCC/C=C/CCCCCCC[C@@H](O)[C@H](C)N,C16H31NO,,253.240564612,PKCDBAJESFUNQJ,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,5.805649757385254
3727,2380,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_2MHCH3CN,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3728,2380,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MHNH3,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3729,2380,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MHNH3,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3730,2380,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MHNH3,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3731,2380,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MHNH3,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3732,2380,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,PBLWZMSRSJTRHJ-NCIRKIHRSA-N,"InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-28(40)26(38)24(36)22(11-34)47-31)7-16-13-44-30(17(16)10-33)15-4-6-19(21(9-15)43-2)46-32-29(41)27(39)25(37)23(12-35)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+/m0/s1",COc1cc(C[C@H]2CO[C@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C32H44O16,pos_1_1proton1ammonium,684.262935328,PBLWZMSRSJTRHJ,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3733,2379,-1,,,,0.0,MS1_match,DVWSXZIHSUZZKJ-YSTUJMKBSA-N,"InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,C19H32O2,pos_1_minus1proton1iron,292.240230264,DVWSXZIHSUZZKJ,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
3734,2379,-1,,,,0.0,MS1_match,DVWSXZIHSUZZKJ-YSTUJMKBSA-N,"InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,C19H32O2,pos_1_minus1proton1iron,292.240230264,DVWSXZIHSUZZKJ,Fatty acids,Fatty esters,Wax monoesters,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3735,2379,-1,,,,0.0,MS1_match,CBMYJHIOYJEBSB-UHFFFAOYSA-N,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3",CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2O,C19H32O2,pos_1_minus1proton1iron,292.240230264,CBMYJHIOYJEBSB,Terpenoids,Steroids,Androstane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3736,2376,27,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.7402019,ISDB,PSJUKNBMBYBQSO-IKKZXAHCSA-N,"InChI=1S/C13H18O/c1-8-3-4-11-12(14)9(2)10-5-6-13(8,11)7-10/h8,10-11H,2-7H2,1H3/t8-,10+,11?,13-/m0/s1",C=C1C(=O)C2CC[C@H](C)[C@@]23CC[C@@H]1C3,C13H18O,,190.135765196,PSJUKNBMBYBQSO,Terpenoids,Sesquiterpenoids,,Chrysopogon zizanioides,281780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Poales'],['Poaceae'],['Andropogoneae'],['Chrysopogon'],['Chrysopogon zizanioides'],4,2,7.96080756187439
3737,2375,-1,,,,0.0,MS1_match,PHOQVHQSTUBQQK-SQOUGZDYSA-N,"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C6H10O6,pos_1_1sodium1acetonitrile,178.04773804,PHOQVHQSTUBQQK,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3738,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-UHFFFAOYSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)",C=CCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia clypeata,19455.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia clypeata'],6,0,6.0
3739,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GUCBVSFQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9+,10+/m0/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0
3740,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-UHFFFAOYSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)",C=CCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
3741,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
3742,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Cakile arabica,59634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Cakile'],['Cakile arabica'],6,0,6.0
3743,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis cappadocica,234052.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis cappadocica'],6,0,6.0
3744,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Carrichtera annua,382509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Carrichtera'],['Carrichtera annua'],6,0,6.0
3745,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GUCBVSFQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9+,10+/m0/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Coincya longirostra,394036.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Coincya'],['Coincya longirostra'],6,0,6.0
3746,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eremobium aegyptiacum,371683.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Eremobium'],['Eremobium aegyptiacum'],6,0,6.0
3747,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Diplotaxis erucoides,883793.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
3748,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0
3749,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
3750,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
3751,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GUCBVSFQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9+,10+/m0/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Pringlea antiscorbutica,224037.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thelypodieae'],['Pringlea'],['Pringlea antiscorbutica'],6,0,6.0
3752,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-HOQQJHGQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1",C=CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
3753,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GUCBVSFQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9+,10+/m0/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,0,6.0
3754,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Erucaria cakiloidea,632834.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria cakiloidea'],6,0,6.0
3755,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
3756,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
3757,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-UHFFFAOYSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)",C=CCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. capitata,833629.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3758,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GUCBVSFQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9+,10+/m0/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3759,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GLVDENFASA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3760,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-UHFFFAOYSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)",C=CCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dithyrea californica,359931.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dithyrea'],['Dithyrea californica'],6,0,6.0
3761,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GUCBVSFQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9+,10+/m0/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
3762,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-GUCBVSFQSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9+,10+/m0/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
3763,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3764,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
3765,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3766,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3767,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
3768,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,0,6.0
3769,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,0,6.0
3770,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,0,6.0
3771,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,0,6.0
3772,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,0,6.0
3773,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,0,6.0
3774,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
3775,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,0,6.0
3776,2375,-1,,,,0.0,MS1_match,PHZOWSSBXJXFOR-PTGZALFTSA-N,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H17NO9S2,pos_2_2proton3acetonitrile,359.034473124,PHZOWSSBXJXFOR,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
3777,2373,-1,,,,0.2460402,ISDB,UQBFECUQCTWGFC-RQSRHSMUSA-N,"InChI=1S/C36H60O3/c1-10-11-17-36(9,38)39-23-33(6)27-15-20-35(8)28(32(27,5)19-16-29(33)37)13-12-26-30-25(3)24(2)14-18-31(30,4)21-22-34(26,35)7/h11,17,24-28,30,38H,10,12-16,18-23H2,1-9H3/b17-11+/t24-,25+,26-,27-,28-,30+,31-,32+,33-,34-,35-,36?/m1/s1",CC/C=C/C(C)(O)OC[C@@]1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C,C36H60O3,,540.45424578,UQBFECUQCTWGFC,Terpenoids,Triterpenoids,Lupane triterpenoids,Momordica charantia,955521.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Cucurbitales'],['Cucurbitaceae'],['Momordiceae'],['Momordica'],['Momordica charantia'],4,0,4.984160780906677
3778,2372,-1,,,,0.4997242,ISDB,IPGLKLMWYXMYAB-HNYVXQBRSA-N,"InChI=1S/C15H29NO/c1-3-5-7-8-9-11-13-16-14-15(17)12-10-6-4-2/h7-9,11,15-17H,3-6,10,12-14H2,1-2H3/b8-7+,11-9+/t15-/m1/s1",CCC/C=C/C=C/CNC[C@H](O)CCCCC,C15H29NO,,239.224914548,IPGLKLMWYXMYAB,Fatty acids,Fatty acyls,Fatty alcohols,Pseudodistoma,103241.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Unknown'],2,0,3.998896837234497
3779,2370,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HXEACLLIILLPRG-RXMQYKEDSA-N,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1",O=C(O)[C@H]1CCCCN1,C6H11NO2,pos_1_1proton,129.078978592,HXEACLLIILLPRG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5
3780,2367,822,Terpenoids,Steroids,Cholestane steroids,0.21672149,ISDB,PCLHVGYGQYOJEF-UHFFFAOYSA-N,"InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,C28H46O3,,430.344695332,PCLHVGYGQYOJEF,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.366885960102081
3781,2366,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
3782,2366,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
3783,2366,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
3784,2366,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
3785,2366,-1,,,,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1proton1ethylamine,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
3786,2366,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
3787,2366,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
3788,2366,-1,,,,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3789,2365,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.7092502,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Passiflora edulis,183517.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Passifloraceae'],['Unknown'],['Passiflora'],['Passiflora edulis'],4,1,7.337000846862793
3790,2365,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.7092502,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Cistus creticus,595858.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Cistaceae'],['Unknown'],['Cistus'],['Cistus creticus'],4,1,7.337000846862793
3791,2365,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.7092502,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Camellia sinensis,1058509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Theaceae'],['Unknown'],['Camellia'],['Camellia sinensis'],4,1,7.337000846862793
3792,2365,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.7092502,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,1,7.337000846862793
3793,2365,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.7092502,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Acca sellowiana,9529.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Myrtales'],['Myrtaceae'],['Myrteae'],['Acca'],['Acca sellowiana'],4,1,7.337000846862793
3794,2365,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.7092502,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Prunus avium,162547.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus avium'],4,1,7.337000846862793
3795,2365,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.7092502,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,1,7.337000846862793
3796,2365,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.7092502,ISDB,RTUMCNDCAVLXEP-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3",Cc1ccc2c(c1)C=CCC2(C)C,C13H16,,172.125200512,RTUMCNDCAVLXEP,Terpenoids,,,Mangifera indica,807634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Anacardiaceae'],['Unknown'],['Mangifera'],['Mangifera indica'],4,1,7.337000846862793
3797,2364,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1sodium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3798,2364,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1sodium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3799,2363,-1,,,,0.0,MS1_match,BITYXLXUCSKTJS-UHFFFAOYSA-N,"InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)",CC(C)C(O)(CC(=O)O)C(=O)O,C7H12O5,pos_1_1proton1acetonitrile,176.068473484,BITYXLXUCSKTJS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3800,2362,286,Fatty acids,Fatty acyls,Hydroxy-hydroperoxyeicosatrienoic acids,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1sodium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
3801,2361,-1,,,,0.0,MS1_match,BRYJSPGJWTUCLS-NXZHAISVSA-N,"InChI=1S/C20H18O7/c1-25-17-11-13(5-9-19(21)22)3-7-15(17)27-16-8-4-14(6-10-20(23)24)12-18(16)26-2/h3-12H,1-2H3,(H,21,22)(H,23,24)/b9-5+,10-6+",COc1cc(/C=C/C(=O)O)ccc1Oc1ccc(/C=C/C(=O)O)cc1OC,C20H18O7,pos_1_1proton1acetonitrile,370.1052529159999,BRYJSPGJWTUCLS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0
3802,2360,-1,,,,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1sodium,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
3803,2358,245,Shikimates and Phenylpropanoids,Small peptides,Flavanones,0.3218564,ISDB,,,,,,,PRBMFTCBZQEYOT,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.2874256372451782
3804,2357,-1,,,,0.0,MS1_match,RKEBXTALJSALNU-LDCXZXNSSA-N,"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,38,42H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,C35H36N4O5,pos_1_1proton,592.268570252,RKEBXTALJSALNU,Alkaloids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
3805,2357,-1,,,,0.0,MS1_match,NSFSLUUZQIAOOX-LDCXZXNSSA-N,"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C,C35H36N4O5,pos_1_1proton,592.268570252,NSFSLUUZQIAOOX,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
3806,2355,256,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,FDHFJXKRMIVNCQ-CQBRDPJOSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37-,41-,51+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C4=N3)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,FDHFJXKRMIVNCQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
3807,2355,256,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,CQIKWXUXPNUNDV-BJLCJBBZSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33+,37-,41+,51+/m1/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,CQIKWXUXPNUNDV,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3808,2355,256,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
3809,2355,256,Alkaloids,Meroterpenoids,Prenyl quinone meroterpenoids,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
3810,2353,-1,,,,0.0,MS1_match,BDJRBEYXGGNYIS-UHFFFAOYSA-N,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",O=C(O)CCCCCCCC(=O)O,C9H16O4,pos_2MHNH3,188.104858992,BDJRBEYXGGNYIS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
3811,2353,-1,,,,0.0,MS1_match,BDJRBEYXGGNYIS-UHFFFAOYSA-N,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",O=C(O)CCCCCCCC(=O)O,C9H16O4,pos_2MHNH3,188.104858992,BDJRBEYXGGNYIS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3812,2353,-1,,,,0.0,MS1_match,TVWOTZQAXZHSLO-UHFFFAOYSA-N,"InChI=1S/C9H16O4/c1-6(3-4-8(10)11)5-7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)",CC(CCC(=O)O)CC(C)C(=O)O,C9H16O4,pos_2MHNH3,188.104858992,TVWOTZQAXZHSLO,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3813,2351,206,Fatty acids,Steroids,Estrane steroids,0.40456343,ISDB,NPAGDVCDWIYMMC-IZPLOLCNSA-N,"InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1",C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,C18H26O2,,274.193280072,NPAGDVCDWIYMMC,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.118253707885742
3814,2350,46,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,WZXOJFDWZWNRLN-UHFFFAOYSA-N,"InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2",C=CCCCCCN=C=S,C8H13NS,pos_1_1proton1isopropanol,155.076870416,WZXOJFDWZWNRLN,Fatty acids,Fatty acyls,Hydrocarbons,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
3815,2344,-1,,,,0.0,MS1_match,YRKLGWOHYXIKSF-UHFFFAOYSA-N,"InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)",O=C(O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C15H16N2O5,pos_1_1proton1isopropanol,304.105921612,YRKLGWOHYXIKSF,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3816,2343,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea purpurea,87526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea purpurea'],1,0,2.197189688682556
3817,2343,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sintenense,5478628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sintenense'],1,0,2.197189688682556
3818,2343,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,0,2.197189688682556
3819,2343,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,0,2.197189688682556
3820,2343,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper peepuloides,6031282.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper peepuloides'],1,0,2.197189688682556
3821,2343,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,0,2.197189688682556
3822,2343,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Leucocyclus formosus,616330.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Leucocyclus'],['Leucocyclus formosus'],1,0,2.197189688682556
3823,2343,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper formosum,6030745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper formosum'],1,0,2.197189688682556
3824,2343,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Anacyclus pyrethrum,531427.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Anacyclus'],['Anacyclus pyrethrum'],1,0,2.197189688682556
3825,2343,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea pallida,608924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea pallida'],1,0,2.197189688682556
3826,2343,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,0,2.197189688682556
3827,2343,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,2.197189688682556
3828,2343,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,0,2.197189688682556
3829,2343,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.29929742,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea angustifolia,618371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea angustifolia'],1,0,2.197189688682556
3830,2342,-1,,,,0.24084876,ISDB,ZINZVEYXHGBFCB-VIFPVBQESA-N,"InChI=1S/C10H11NO2S/c1-12-8-4-2-7(3-5-8)9-6-11-10(14)13-9/h2-5,9H,6H2,1H3,(H,11,14)/t9-/m0/s1",COc1ccc([C@@H]2CN=C(S)O2)cc1,C10H11NO2S,,209.051049592,ZINZVEYXHGBFCB,Shikimates and Phenylpropanoids,,,Arabis hirsuta,550043.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis hirsuta'],6,0,6.963395059108734
3831,2341,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.5163479,ISDB,VQDBNKDJNJQRDG-UHFFFAOYSA-N,"InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3",CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,C12H20N2O3,,240.1473925,VQDBNKDJNJQRDG,Alkaloids,,,Caenorhabditis elegans,395048.0,['Eukaryota'],['Metazoa'],['Nematoda'],['Chromadorea'],['Rhabditida'],['Rhabditidae'],['Unknown'],['Caenorhabditis'],['Caenorhabditis elegans'],1,0,3.0653915405273438
3832,2340,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,MQBQGJJLRUWJMZ-URRCMRDSSA-N,"InChI=1S/C16H20O10/c1-24-9-5-7(4-8(18)12(9)20)2-3-11(19)26-16-15(23)14(22)13(21)10(6-17)25-16/h2-5,10,13-18,20-23H,6H2,1H3/b3-2+/t10-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O,C16H20O10,pos_1_1proton1ammonium,372.10564684,MQBQGJJLRUWJMZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
3833,2339,-1,,,,0.0,MS1_match,IXQKXEUSCPEQRD-DKRGWESNSA-N,"InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H46O8,pos_2MMg,558.3192684319998,IXQKXEUSCPEQRD,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
3834,2339,-1,,,,0.0,MS1_match,IXQKXEUSCPEQRD-DKRGWESNSA-N,"InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H46O8,pos_2MMg,558.3192684319998,IXQKXEUSCPEQRD,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
3835,2338,861,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",0.26919392,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Magallana gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,3,3.5767756700515747
3836,2338,861,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",0.26919392,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Crassostrea gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,3,3.5767756700515747
3837,2338,861,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",0.26919392,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Corbicula japonica,920654.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Venerida'],['Cyrenidae'],['Unknown'],['Corbicula'],['Corbicula japonica'],1,3,3.5767756700515747
3838,2338,861,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",0.26919392,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Corbicula sandai,920655.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Venerida'],['Cyrenidae'],['Unknown'],['Corbicula'],['Corbicula sandai'],1,3,3.5767756700515747
3839,2336,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.75932735,ISDB,PORPGKSIWVNTJC-XTEVQFBVSA-N,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-15H,2-7,16-17H2,1H3,(H,19,20)/b9-8?,11-10?,13-12?,15-14+",CCCCCCCC=CC=CC=C/C=C/CCC(=O)O,C18H28O2,,276.208930136,PORPGKSIWVNTJC,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Ixora chinensis,319890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora chinensis'],4,2,8.037309408187866
3840,2335,19,Fatty acids,Sphingolipids,Sphingoid bases,0.77705246,ISDB,SNIUTNKNNXNVFA-UHFFFAOYSA-N,"InChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h16-19H,2-15H2,1H3,(H2,21,22)",CCCCCCCCCCCCCCCC=CC=CC(N)=O,C20H37NO,,307.287514804,SNIUTNKNNXNVFA,,,,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,4.108209848403931
3841,2333,-1,,,,0.0,MS1_match,CBYQHFBHSMAGBU-UHFFFAOYSA-N,"InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)",CCCCCCCCCCCCCCC(=O)NCc1ccccc1,C22H37NO,pos_2MCa,331.287514804,CBYQHFBHSMAGBU,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
3842,2331,63,Amino acids and Peptides,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,HASDUOHKNMHNJA-GDLVSTOPSA-N,"InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1",N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H](O)[C@H]1O,C12H17NO8,pos_1_1proton1isopropanol,303.095416504,HASDUOHKNMHNJA,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
3843,2328,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,WRLCNNSWESNISL-UHFFFAOYSA-O,"InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1",C[N+](C)(C)CCOC(=O)C=Cc1ccc(O)cc1,C14H20NO3+,pos_2MHNH3,250.14376992009,WRLCNNSWESNISL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
3844,2323,-1,,,,0.7414634,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.965853691101074
3845,2323,-1,,,,0.7414634,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.965853691101074
3846,2323,-1,,,,0.7414634,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.965853691101074
3847,2317,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,FYSSBMZUBSBFJL-UHFFFAOYSA-N,"InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)",CCCCCCCC(O)CC(=O)O,C10H20O3,pos_1_1proton1ethylamine,188.1412445,FYSSBMZUBSBFJL,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3848,2315,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_2MCa,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
3849,2315,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_2MCa,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
3850,2313,822,Terpenoids,Steroids,Cholestane steroids,0.21856222,ISDB,PCLHVGYGQYOJEF-UHFFFAOYSA-N,"InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,C28H46O3,,430.344695332,PCLHVGYGQYOJEF,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.37424886226654
3851,2311,-1,,,,0.0,MS1_match,FNEZYOAZUSZZKH-UHFFFAOYSA-N,"InChI=1S/C24H26O12/c1-33-17-10-14(5-6-15(17)26)23(30)20(12-25)35-16-7-3-13(9-18(16)34-2)4-8-22(29)36-19(24(31)32)11-21(27)28/h3-10,19-20,23,25-26,30H,11-12H2,1-2H3,(H,27,28)(H,31,32)",COc1cc(C(O)C(CO)Oc2ccc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc2OC)ccc1O,C24H26O12,pos_1_1sodium,506.1424262719999,FNEZYOAZUSZZKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3852,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3853,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3854,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3855,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
3856,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,1,6.5
3857,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3858,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
3859,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,1,6.5
3860,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3861,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5
3862,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3863,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5
3864,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3865,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3866,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3867,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3868,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3869,2310,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3870,2309,-1,,,,0.0,MS1_match,NSHPHXHGRHSMIK-JRIKCGFMSA-N,"InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1",C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2,C20H29NO5S,pos_1_minus1proton2sodium,395.176644028,NSHPHXHGRHSMIK,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3871,2308,19,Fatty acids,Sphingolipids,Sphingoid bases,0.75744766,ISDB,JJTXQCMHUFFVOF-RIYZIHGNSA-N,"InChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+",CC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C,C18H30O,,262.22966558,JJTXQCMHUFFVOF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diacarnus spinipoculum,644861.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Poecilosclerida'],['Podospongiidae'],['Unknown'],['Diacarnus'],['Diacarnus spinipoculum'],2,0,5.029790639877319
3872,2307,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3873,2307,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3874,2307,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3875,2307,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3876,2307,-1,,,,0.0,MS1_match,WSHSQJSPOLYHLM-YMILTQATSA-N,"InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC2,C16H20O9,pos_1_1potassium,356.1107322199999,WSHSQJSPOLYHLM,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3877,2307,-1,,,,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1potassium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
3878,2307,-1,,,,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1potassium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
3879,2306,-1,,,,0.56503946,ISDB,JJZRURWGJILXRH-XTWCZFFVSA-N,"InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3/t8-,11-,13-/m1/s1",CC(=O)C1=C[C@@]2(C)[C@H](CCC(=O)[C@H]2C)C1,C13H18O2,,206.130679816,JJZRURWGJILXRH,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,Petasites japonicus,47000.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Senecioneae'],['Petasites'],['Petasites japonicus'],4,0,6.260157823562622
3880,2305,-1,,,,0.5929404,ISDB,QJKMCQRFHJRIPU-XDTLVQLUSA-N,"InChI=1S/C15H22N2O4/c1-3-9(2)13(15(20)21)17-14(19)12(16)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,12-,13-/m0/s1",CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,C15H22N2O4,,294.157957184,QJKMCQRFHJRIPU,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.371761560440063
3881,2304,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,IQFYYKKMVGJFEH-XLPZGREQSA-N,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,C10H14N2O5,pos_2_2proton2acetonitrile,242.090271548,IQFYYKKMVGJFEH,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3882,2304,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,IQFYYKKMVGJFEH-XLPZGREQSA-N,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,C10H14N2O5,pos_2_2proton2acetonitrile,242.090271548,IQFYYKKMVGJFEH,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3883,2303,418,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_1proton1ammonium,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3884,2303,418,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_1proton1ammonium,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,3,7.5
3885,2303,418,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_1proton1ammonium,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3886,2300,459,Fatty acids,Octadecanoids,Hydroxy fatty acids,0.0,MS1_match,AXDNONFPXLVMOY-UHFFFAOYSA-N,"InChI=1S/C19H30O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,14-17H,3,5-7,9-13H2,1-2H3",CCC=CCC1C(=O)C=CC1CCCCCCCC(=O)OC,C19H30O3,pos_1_1proton1ethylamine,306.21949482,AXDNONFPXLVMOY,Fatty acids,Octadecanoids,12-oxophytodienoic acid metabolites,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
3887,2298,204,Fatty acids,Fatty amides,Primary amides,0.6329743,ISDB,AMLDBWWQKYLAHJ-UHFFFAOYSA-N,"InChI=1S/C17H35NO/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-18-17(3)19/h16H,4-15H2,1-3H3,(H,18,19)",CC(=O)NCCCCCCCCCCCCC(C)C,C17H35NO,,269.27186474,AMLDBWWQKYLAHJ,Fatty acids,Fatty amides,N-acyl amines,Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],1,2,4.531897306442261
3888,2291,19,Fatty acids,Sphingolipids,Sphingoid bases,0.22209339,ISDB,,,,,,,DCGZAURDQLFITG,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.8883735537528992
3889,2289,-1,,,,0.56068116,ISDB,,,,,,,NFVDEXJHCNKRNB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.242724657058716
3890,2285,434,Fatty acids,Sphingolipids,Sphingoid bases,0.0,MS1_match,AYGOSKULTISFCW-UHFFFAOYSA-N,"InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)",CCCCCCCCCCCCCCC(O)C(O)C(N)COP(=O)(O)O,C18H40NO6P,pos_1_1potassium,397.2593246299999,AYGOSKULTISFCW,Fatty acids,Sphingolipids,Sphingoid bases,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3891,2282,-1,,,,0.0,MS1_match,MUDSDYNRBDKLGK-UHFFFAOYSA-N,"InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3",Cc1ccnc2ccccc12,C10H9N,pos_2MNa,143.073499288,MUDSDYNRBDKLGK,,,,Lepidium ruderale,629285.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium ruderale'],6,0,6.0
3892,2281,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OINWOHIZFCLCPY-UHFFFAOYSA-N,"InChI=1S/C10H7NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4H,5H2,(H,12,13)",O=C(O)CC1=c2ccccc2=NC1=O,C10H7NO3,pos_1_1proton,189.042593084,OINWOHIZFCLCPY,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3893,2278,-1,,,,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3894,2278,-1,,,,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3895,2278,-1,,,,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3896,2278,-1,,,,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
3897,2278,-1,,,,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
3898,2277,-1,,,,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1sodium,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3899,2274,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,VHOLZZKNEBBHTH-YUMQZZPRSA-N,"InChI=1S/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O,C11H16N4O5,pos_1_1sodium,284.112069612,VHOLZZKNEBBHTH,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
3900,2273,41,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.42337844,ISDB,MXDYUQKBEOVZSA-DMLGPZFASA-N,"InChI=1S/C15H22O6S/c1-8-3-4-11(16)15(2)6-5-9-10(7-22(18,19)20)14(17)21-13(9)12(8)15/h3,9-13,16H,4-7H2,1-2H3,(H,18,19,20)/t9-,10-,11+,12+,13-,15-/m0/s1",CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3CS(=O)(=O)O)[C@@H]12,C15H22O6S,,330.113709424,MXDYUQKBEOVZSA,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,Aucklandia lappa,772548.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Saussurea'],['Saussurea costus'],4,0,5.693513751029968
3901,2273,41,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.42337844,ISDB,MXDYUQKBEOVZSA-DMLGPZFASA-N,"InChI=1S/C15H22O6S/c1-8-3-4-11(16)15(2)6-5-9-10(7-22(18,19)20)14(17)21-13(9)12(8)15/h3,9-13,16H,4-7H2,1-2H3,(H,18,19,20)/t9-,10-,11+,12+,13-,15-/m0/s1",CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3CS(=O)(=O)O)[C@@H]12,C15H22O6S,,330.113709424,MXDYUQKBEOVZSA,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,Aucklandia costus,772548.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Saussurea'],['Saussurea costus'],4,0,5.693513751029968
3902,2273,41,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.42337844,ISDB,MXDYUQKBEOVZSA-DMLGPZFASA-N,"InChI=1S/C15H22O6S/c1-8-3-4-11(16)15(2)6-5-9-10(7-22(18,19)20)14(17)21-13(9)12(8)15/h3,9-13,16H,4-7H2,1-2H3,(H,18,19,20)/t9-,10-,11+,12+,13-,15-/m0/s1",CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3CS(=O)(=O)O)[C@@H]12,C15H22O6S,,330.113709424,MXDYUQKBEOVZSA,Terpenoids,Sesquiterpenoids,Eudesmane sesquiterpenoids,Saussurea costus,772548.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Saussurea'],['Saussurea costus'],4,0,5.693513751029968
3903,2271,14,Fatty acids,Fatty acyls,Hydrocarbons,0.5606332,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.242532730102539
3904,2271,14,Fatty acids,Fatty acyls,Hydrocarbons,0.5606332,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,8.242532730102539
3905,2271,14,Fatty acids,Fatty acyls,Hydrocarbons,0.5606332,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,8.242532730102539
3906,2269,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1methanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
3907,2269,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-LNVDRNJUSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1",O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,C7H12O6,pos_1_1proton1methanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3908,2269,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1methanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3909,2268,110,Amino acids and Peptides,Fatty Acids and Conjugates,Oxo fatty acids,0.65016615,ISDB,QEFRNWWLZKMPFJ-MFXDVPHUSA-N,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1",C[S@+]([O-])CC[C@H](N)C(=O)O,C5H11NO3S,,165.045964212,QEFRNWWLZKMPFJ,Amino acids and Peptides,Small peptides,Aminoacids,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,1,8.100664615631104
3910,2266,491,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea purpurea,87526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea purpurea'],1,3,3.9456233978271484
3911,2266,491,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sintenense,5478628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sintenense'],1,3,3.9456233978271484
3912,2266,491,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,3,3.9456233978271484
3913,2266,491,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,3,3.9456233978271484
3914,2266,491,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper peepuloides,6031282.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper peepuloides'],1,3,3.9456233978271484
3915,2266,491,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,3,3.9456233978271484
3916,2266,491,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Leucocyclus formosus,616330.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Leucocyclus'],['Leucocyclus formosus'],1,3,3.9456233978271484
3917,2266,491,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper formosum,6030745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper formosum'],1,3,3.9456233978271484
3918,2266,491,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Anacyclus pyrethrum,531427.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Anacyclus'],['Anacyclus pyrethrum'],1,3,3.9456233978271484
3919,2266,491,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea pallida,608924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea pallida'],1,3,3.9456233978271484
3920,2266,491,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,3,3.9456233978271484
3921,2266,491,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,3,3.9456233978271484
3922,2266,491,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,3,3.9456233978271484
3923,2266,491,Fatty acids,Fatty amides,N-acyl amines,0.36140585,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea angustifolia,618371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea angustifolia'],1,3,3.9456233978271484
3924,2264,23,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,TWBYWOBDOCUKOW-UHFFFAOYSA-N,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",O=C(O)c1ccncc1,C6H5NO2,pos_1_1proton,123.0320284,TWBYWOBDOCUKOW,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3925,2264,23,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,0.0,MS1_match,PVNIIMVLHYAWGP-UHFFFAOYSA-N,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",O=C(O)c1cccnc1,C6H5NO2,pos_1_1proton,123.0320284,PVNIIMVLHYAWGP,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3926,2263,-1,,,,0.0,MS1_match,FDHFJXKRMIVNCQ-CQBRDPJOSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37-,41-,51+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C4=N3)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,FDHFJXKRMIVNCQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3927,2263,-1,,,,0.0,MS1_match,CQIKWXUXPNUNDV-BJLCJBBZSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33+,37-,41+,51+/m1/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,CQIKWXUXPNUNDV,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3928,2263,-1,,,,0.0,MS1_match,DQVGVYRSVYCJRR-AXRVZGOCSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33-,37+,41+,51-/m1/s1",C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,DQVGVYRSVYCJRR,Alkaloids,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3929,2263,-1,,,,0.0,MS1_match,DQVGVYRSVYCJRR-AXRVZGOCSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33-,37+,41+,51-/m1/s1",C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C,C55H74N4O5,pos_1_1proton,870.565921468,DQVGVYRSVYCJRR,Alkaloids,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3930,2263,-1,,,,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
3931,2263,-1,,,,0.0,MS1_match,REFBLEJUPUPWLM-UHFFFAOYSA-N,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,59,61H,1,14-25,27H2,2-12H3",C=CC1=C(C)C2=NC1=CC1=NC(=Cc3[nH]c4c(c3C)=C(O)C(C(=O)OC)C=4C3=NC(=C2)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(CC)=C1C,C55H74N4O5,pos_1_1proton,870.565921468,REFBLEJUPUPWLM,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3932,2260,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JSDFYXMSUKTBCA-NCLBNDFESA-N,"InChI=1S/C16H20O8/c1-23-12(19)3-2-8-4-9(6-10(18)5-8)16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16?/m1/s1",COC(=O)/C=C/c1cc(O)cc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O8,pos_1_1proton1ammonium,340.1158176,JSDFYXMSUKTBCA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
3933,2259,636,,,,0.0,MS1_match,NSHPHXHGRHSMIK-JRIKCGFMSA-N,"InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1",C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2,C20H29NO5S,pos_2MCa,395.176644028,NSHPHXHGRHSMIK,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3934,2258,-1,,,,0.0,MS1_match,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,pos_2MK,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3935,2258,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3936,2258,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
3937,2258,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3938,2258,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UHFFFAOYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)",COc1cc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3939,2258,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3940,2258,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3941,2258,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3942,2258,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3943,2258,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1sodium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3944,2258,-1,,,,0.0,MS1_match,UKFVKXGKUQLPDS-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(6-11(23-2)14(10)20)3-4-13(19)24-15(21)9(16)7-12(17)18/h3-6,9,16,20H,7H2,1-2H3,(H,17,18)/b4-3+",COc1cc(/C=C/C(=O)OC(=O)C(O)CC(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,UKFVKXGKUQLPDS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3945,2258,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3946,2258,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3947,2258,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3948,2258,-1,,,,0.0,MS1_match,RZRVFWGHJJZBJQ-XNISGKROSA-N,"InChI=1S/C16H17NO7/c1-22-17-7-9(10-4-2-3-5-11(10)17)6-15(20)14(19)24-13-12(18)8-23-16(13,15)21/h2-5,7,12-13,18,20-21H,6,8H2,1H3/t12-,13+,15+,16-/m0/s1",COn1cc(C[C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)c2ccccc21,C16H17NO7,pos_2MFe,335.100501884,RZRVFWGHJJZBJQ,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0
3949,2258,-1,,,,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_2MK,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3950,2258,-1,,,,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_2MK,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3951,2258,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1sodium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3952,2258,-1,,,,0.0,MS1_match,SVOZVFTXNDIEBH-NWALNABHSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1OC(=O)[C@@H](O)CC(=O)O,C15H16O9,pos_1_1sodium,340.079432092,SVOZVFTXNDIEBH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3953,2256,-1,,,,0.5070414,ISDB,,,,,,,MZBGOCMCPKJJHA,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.028165578842163
3954,2254,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,BZUNJUAMQZRJIP-UHFFFAOYSA-N,"InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18)",O=C(O)CCCCCCCCCCCCCCO,C15H30O3,pos_1_1proton1ethylamine,258.21949482,BZUNJUAMQZRJIP,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3955,2250,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,KKADPXVIOXHVKN-UHFFFAOYSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)",O=C(O)C(=O)Cc1ccc(O)cc1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,KKADPXVIOXHVKN,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3956,2250,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5
3957,2250,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
3958,2250,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
3959,2250,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
3960,2250,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
3961,2250,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
3962,2250,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,6.5
3963,2250,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,BSYNRYMUTXBXSQ-UHFFFAOYSA-N,"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",CC(=O)Oc1ccccc1C(=O)O,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,BSYNRYMUTXBXSQ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
3964,2248,-1,,,,0.4275242,ISDB,KYSLCKVHRWLFQJ-UHFFFAOYSA-N,"InChI=1S/C24H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23-25/h2-23H2,1H3",CCCCCCCCCCCCCCCCCCCC(=O)N1CCCC1,C24H47NO,,365.365765124,KYSLCKVHRWLFQJ,Fatty acids,Fatty amides,N-acyl amines,Piper amalago,383256.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper amalago'],4,0,5.710096836090088
3965,2244,760,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,OQMZNAMGEHIHNN-CMDGGOBGSA-N,"InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+",CCC(/C=C/C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C)C(C)C,C29H46O,pos_1_1proton,410.354866092,OQMZNAMGEHIHNN,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3966,2244,760,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,OQMZNAMGEHIHNN-CMDGGOBGSA-N,"InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+",CCC(/C=C/C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C)C(C)C,C29H46O,pos_1_1proton,410.354866092,OQMZNAMGEHIHNN,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3967,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
3968,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
3969,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3970,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
3971,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3972,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
3973,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
3974,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3975,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
3976,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3977,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
3978,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
3979,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
3980,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
3981,2240,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
3982,2239,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,QMPHZIPNNJOWQI-UHFFFAOYSA-N,"InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)",O=C(C=Cc1ccc(O)c(O)c1)OC1CC(C(=O)O)=CC(O)C1O,C16H16O8,pos_1_1proton1isopropanol,336.084517472,QMPHZIPNNJOWQI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3983,2239,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,QMPHZIPNNJOWQI-UHFFFAOYSA-N,"InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)",O=C(C=Cc1ccc(O)c(O)c1)OC1CC(C(=O)O)=CC(O)C1O,C16H16O8,pos_1_1proton1isopropanol,336.084517472,QMPHZIPNNJOWQI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
3984,2239,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,UDFDXTXZIMXARD-IRXDYDNUSA-N,"InChI=1S/C18H20O8/c1-24-14-7-10(3-5-12(14)20)17(21)16(9-19)26-13-6-4-11(18(22)23)8-15(13)25-2/h3-8,16-17,19-21H,9H2,1-2H3,(H,22,23)/t16-,17-/m0/s1",COc1cc([C@H](O)[C@H](CO)Oc2ccc(C(=O)O)cc2OC)ccc1O,C18H20O8,pos_1_1proton1methanol,364.1158175999999,UDFDXTXZIMXARD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
3985,2238,354,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.5373921,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,9.149568319320679
3986,2238,354,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.5373921,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,9.149568319320679
3987,2238,354,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.5373921,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,9.149568319320679
3988,2237,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.7175107,ISDB,GGJRAQULURVTAJ-LVTNFWOSSA-N,"InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO,C21H36O4,,352.261359632,GGJRAQULURVTAJ,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.37004280090332
3989,2235,-1,,,,0.5379684,ISDB,HXYVTAGFYLMHSO-UHFFFAOYSA-N,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)",CCCCCCCCCCCCCCCC(=O)NCCO,C18H37NO2,,299.282429424,HXYVTAGFYLMHSO,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,8.151873588562012
3990,2234,46,Alkaloids,Fatty acyls,Hydrocarbons,0.45394343,ISDB,VRYSUGWFYFXWLB-UHFFFAOYSA-N,"InChI=1S/C9H17NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3",C[S+]([O-])CCCCCCCC#N,C9H17NOS,,187.103085164,VRYSUGWFYFXWLB,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.8157737255096436
3991,2232,368,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,CBYQHFBHSMAGBU-UHFFFAOYSA-N,"InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)",CCCCCCCCCCCCCCC(=O)NCc1ccccc1,C22H37NO,pos_1_1proton1methanol,331.287514804,CBYQHFBHSMAGBU,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5
3992,2229,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_1_1proton1ammonium,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
3993,2226,420,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,ODBLHEXUDAPZAU-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",O=C(O)CC(C(=O)O)C(O)C(=O)O,C6H8O7,pos_1_1proton1ammonium,192.027002596,ODBLHEXUDAPZAU,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3994,2225,3,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.37760794,ISDB,RVMHGPXKOGDQJZ-GVGIUZMMSA-N,"InChI=1S/C43H48O23/c1-16-29(49)33(53)36(56)41(61-16)60-15-26-31(51)35(55)40(43(64-26)65-39-32(52)28-22(47)12-20(45)13-24(28)62-38(39)18-5-7-19(44)8-6-18)66-42-37(57)34(54)30(50)25(63-42)14-59-27(48)10-4-17-3-9-21(46)23(11-17)58-2/h3-13,16,25-26,29-31,33-37,40-47,49-51,53-57H,14-15H2,1-2H3/b10-4+/t16-,25-,26-,29+,30-,31+,33+,34+,35-,36+,37+,40+,41-,42+,43+/m1/s1",COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O)cc(O)c5c4=O)O[C@H](CO[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O,C43H48O23,,932.258637796,RVMHGPXKOGDQJZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brunfelsia grandiflora,298224.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Unknown'],['Brunfelsia'],['Brunfelsia grandiflora'],4,3,7.01043176651001
3995,2222,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,WRLCNNSWESNISL-UHFFFAOYSA-O,"InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1",C[N+](C)(C)CCOC(=O)C=Cc1ccc(O)cc1,C14H20NO3+,pos_2MHCH3CN,250.14376992009,WRLCNNSWESNISL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
3996,2217,412,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,VQHSOMBJVWLPSR-WUJBLJFYSA-N,"InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1",OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,C12H24O11,pos_2_1proton1sodium,344.131861588,VQHSOMBJVWLPSR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
3997,2216,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_2MH,175.048941416,HBVIMVJTUQNSEP,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
3998,2216,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_2MH,175.048941416,HBVIMVJTUQNSEP,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0
3999,2216,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_2MH,175.048941416,HBVIMVJTUQNSEP,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0
4000,2214,-1,,,,0.0,MS1_match,ZRLAOEYZSKXGSL-RZRNQMRLSA-N,"InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC,C43H70O10,pos_1_1sodium,746.49689844,ZRLAOEYZSKXGSL,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4001,2212,-1,,,,0.62579215,ISDB,GGJRAQULURVTAJ-LVTNFWOSSA-N,"InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO,C21H36O4,,352.261359632,GGJRAQULURVTAJ,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.50316858291626
4002,2211,-1,,,,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4003,2211,-1,,,,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4004,2211,-1,,,,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4005,2211,-1,,,,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4006,2211,-1,,,,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4007,2208,455,Fatty acids,Eicosanoids,Other Octadecanoids,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1ammonium,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4008,2208,455,Fatty acids,Eicosanoids,Other Octadecanoids,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1ammonium,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4009,2208,455,Fatty acids,Eicosanoids,Other Octadecanoids,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1ammonium,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
4010,2208,455,Fatty acids,Eicosanoids,Other Octadecanoids,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1ammonium,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
4011,2207,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,WLJVNTCWHIRURA-UHFFFAOYSA-N,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",O=C(O)CCCCCC(=O)O,C7H12O4,pos_1_1proton2acetonitrile,160.073558864,WLJVNTCWHIRURA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4012,2204,-1,,,,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_2MNa,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4013,2204,-1,,,,0.0,MS1_match,QCIGTAPXKGNROR-GDYWFKHXSA-N,"InChI=1S/C15H20O10/c1-24-8-3-6(4-9(25-2)12(8)20)10(18)13(21)15(23)14(22)11(19)7(17)5-16/h3-4,7,11,14-17,19-20,22-23H,5H2,1-2H3/t7-,11-,14+,15+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1O,C15H20O10,pos_2MNa,360.10564684,QCIGTAPXKGNROR,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
4014,2203,-1,,,,0.0,MS1_match,FNZLKVNUWIIPSJ-UHNVWZDZSA-N,"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1",O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O,C5H11O8P,pos_1_1proton1isopropanol,230.019153942,FNZLKVNUWIIPSJ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4015,2203,-1,,,,0.0,MS1_match,MALNXHYEPCSPPU-UWVGGRQHSA-N,"InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1",N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,C12H16N2O5,pos_1_minus1proton1magnesium,268.105921612,MALNXHYEPCSPPU,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4016,2202,3,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.2893404,ISDB,QHJVKUDIQWLPMG-QCZIMINSSA-N,"InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+/t24-,25+,26+,29+,30+,31+,33+,34+,35-,36-,39+,40+,41+,42-,43-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O,C43H48O24,,948.2535524160004,QHJVKUDIQWLPMG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,8.657361626625061
4017,2201,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,CKIJIGYDFNXSET-MFIRQCQASA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4018,2201,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4019,2201,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,CKIJIGYDFNXSET-WUEWZUKVSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13-,14-,15+/m1/s1",O=S(=O)(O)O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4020,2201,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
4021,2201,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4022,2201,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
4023,2201,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
4024,2201,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,CKIJIGYDFNXSET-MFIRQCQASA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
4025,2201,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
4026,2201,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea plantaginea,3932630.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea plantaginea'],6,0,6.0
4027,2201,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,CKIJIGYDFNXSET-WUEWZUKVSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13-,14-,15+/m1/s1",O=S(=O)(O)O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
4028,2201,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ammonium,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Cardamine cordifolia,757188.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine cordifolia'],6,0,6.0
4029,2200,-1,,,,0.0,MS1_match,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,pos_2MH,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4030,2200,-1,,,,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_2MH,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4031,2200,-1,,,,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_2MH,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4032,2198,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5
4033,2198,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
4034,2198,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
4035,2198,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4036,2198,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4037,2198,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
4038,2198,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5
4039,2198,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
4040,2197,681,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),0.3112117,ISDB,MWQCBVWCBTUPDQ-HZJYTTRNSA-N,"InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NCCO,C22H41NO2,,351.313729552,MWQCBVWCBTUPDQ,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,3,3.744846820831299
4041,2195,579,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_1proton1isopropanol,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4042,2195,579,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_1proton1isopropanol,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4043,2195,579,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,OONXYOAWMIVMCI-UHFFFAOYSA-N,"InChI=1S/C20H38O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h11,14,19,21H,2-10,12-13,15-18H2,1H3,(H,22,23)",CCCCCCC(O)CC=CCCCCCCCCCC(=O)O,C20H38O3,pos_1_1proton1methanol,326.282095076,OONXYOAWMIVMCI,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Physaria fendleri,638924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Physaria'],['Physaria fendleri'],6,3,7.5
4044,2195,579,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_1proton1isopropanol,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,3,7.5
4045,2194,-1,,,,0.0,MS1_match,LDAXOIIEQDPAJA-YPAVVWTQSA-N,"InChI=1S/C36H36N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h8,12-15,17,21,32,39,41H,1,9-11H2,2-7H3/t17-,21-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=C(CC)C1=CO)C=C1N=C3C(=C1C)C(=O)[C@H](C(=O)OC)C3=C1NC(=C2)[C@@H](C)[C@@H]1CCC(=O)OC,C36H36N4O6,pos_1_1sodium,620.263484872,LDAXOIIEQDPAJA,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4046,2192,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.6990551,ISDB,GGJRAQULURVTAJ-LVTNFWOSSA-N,"InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO,C21H36O4,,352.261359632,GGJRAQULURVTAJ,Fatty acids,Glycerolipids,Monoacylglycerols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.296220302581787
4047,2190,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WHUUTDBJXJRKMK-VKHMYHEASA-N,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",N[C@@H](CCC(=O)O)C(=O)O,C5H9NO4,pos_1_1proton,147.053157768,WHUUTDBJXJRKMK,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5
4048,2188,154,Shikimates and Phenylpropanoids,Coumarins,Guaiane sesquiterpenoids,0.38655406,ISDB,ANNNBEZJTNCXHY-NSCUHMNNSA-N,"InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+",COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O,C15H14O4,,258.089208928,ANNNBEZJTNCXHY,Shikimates and Phenylpropanoids,Stilbenoids,Monomeric stilbenes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.046216249465942
4049,2186,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.4362663,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,1,3.245065212249756
4050,2186,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.4362663,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,1,3.245065212249756
4051,2185,463,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,QYIXCDOBOSTCEI-UHFFFAOYSA-N,"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3",CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,C27H48O,pos_2MFe,388.370516156,QYIXCDOBOSTCEI,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4052,2185,463,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,QYIXCDOBOSTCEI-UHFFFAOYSA-N,"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3",CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,C27H48O,pos_2MFe,388.370516156,QYIXCDOBOSTCEI,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4053,2182,46,Alkaloids,Fatty acyls,Hydrocarbons,0.563733,ISDB,HYVABZIGRDEKCD-UHFFFAOYSA-N,"InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)",CC(C)=CCNc1nc[nH]c2ncnc1-2,C10H13N5,,203.117095416,HYVABZIGRDEKCD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.754931926727295
4054,2180,21,Terpenoids,Apocarotenoids,Megastigmanes,0.24967988,ISDB,PPPBOWXAOKXHBI-UHFFFAOYSA-N,"InChI=1S/C19H30O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10,14-18,20,22-24H,7-9H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1=O,C19H30O7,,370.1991533,PPPBOWXAOKXHBI,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,8.49871951341629
4055,2179,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.44020295,ISDB,XZYIQKMSOAQJCG-UHFFFAOYSA-N,"InChI=1S/C10H20O3S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H,11,12)",C[S+]([O-])CCCCCCCCC(=O)O,C10H20O3S,,220.1133155,XZYIQKMSOAQJCG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,8.760811805725098
4056,2178,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HXEACLLIILLPRG-RXMQYKEDSA-N,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1",O=C(O)[C@H]1CCCCN1,C6H11NO2,pos_1_1proton,129.078978592,HXEACLLIILLPRG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5
4057,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4058,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
4059,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,3,7.5
4060,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4061,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
4062,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,3,7.5
4063,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4064,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
4065,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4066,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
4067,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4068,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4069,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4070,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4071,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4072,2176,11,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1proton1ethylamine,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4073,2175,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1sodium,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4074,2173,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8307916,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,10.323166370391846
4075,2173,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8307916,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,2,10.323166370391846
4076,2173,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8307916,ISDB,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,10.323166370391846
4077,2173,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8307916,ISDB,DTOSIQBPPRVQHS-UHFFFAOYSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)",CCC=CCC=CCC=CCCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,10.323166370391846
4078,2173,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8307916,ISDB,DTOSIQBPPRVQHS-PDBXOOCHSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,10.323166370391846
4079,2173,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8307916,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,2,10.323166370391846
4080,2173,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8307916,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,10.323166370391846
4081,2173,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8307916,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,2,10.323166370391846
4082,2173,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8307916,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,2,10.323166370391846
4083,2173,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.8307916,ISDB,DTOSIQBPPRVQHS-IUQGRGSQSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,C18H30O2,,278.2245802,DTOSIQBPPRVQHS,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,10.323166370391846
4084,2172,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,OQZPHKHJQADXAS-CKMVWSRUSA-N,"InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1",O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12,C15H17NO7,pos_1_1sodium,323.100501884,OQZPHKHJQADXAS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
4085,2170,19,Fatty acids,Sphingolipids,Sphingoid bases,0.65488696,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,6.1195478439331055
4086,2168,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1acetonitrile,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4087,2168,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1acetonitrile,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
4088,2167,-1,,,,0.0,MS1_match,DGUIKAVSMBLZCL-MKSLXUROSA-N,"InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m1/s1",C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@@H]1C,C20H28O3,pos_1_minus1proton1iron,316.203844756,DGUIKAVSMBLZCL,Terpenoids,Diterpenoids,Cassane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4089,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
4090,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
4091,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4092,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1sodium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
4093,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
4094,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
4095,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4096,2163,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1sodium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
4097,2163,-1,,,,0.0,MS1_match,WGSQZAKTMBFXLJ-BLJJELEKSA-N,"InChI=1S/C14H18O9/c1-23-9-4-6(2-3-7(9)16)10(18)12(20)14(22)13(21)11(19)8(17)5-15/h2-4,8,11,13-17,19,21-22H,5H2,1H3/t8-,11-,13+,14+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O,C14H18O9,pos_1_1sodium,330.095082156,WGSQZAKTMBFXLJ,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
4098,2163,-1,,,,0.0,MS1_match,WRUFJWLVOQYPJF-UHFFFAOYSA-N,InChI=1S/C10H16N2S4/c13-9-11-5-1-3-7-15-16-8-4-2-6-12-10-14/h1-8H2,S=C=NCCCCSSCCCCN=C=S,C10H16N2S4,pos_1_1proton1isopropanol,292.019632512,WRUFJWLVOQYPJF,,,,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
4099,2160,19,Fatty acids,Sphingolipids,Sphingoid bases,0.8208526,ISDB,LBHQTVBKPMHICN-MDZDMXLPSA-N,"InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H2,21,22)/b10-9+",CCCCCCCC/C=C/CCCCCCCCCC(N)=O,C20H39NO,,309.303164868,LBHQTVBKPMHICN,Fatty acids,Fatty amides,Primary amides,Streptomyces,772892.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Unknown'],0,1,3.7834103107452393
4100,2158,-1,,,,0.0,MS1_match,JKQXZKUSFCKOGQ-QAYBQHTQSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H56O2,pos_2_2proton,568.428031032,JKQXZKUSFCKOGQ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4101,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-HPIWMWCCSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20-/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.428031032,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4102,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RGZFRNHPSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4103,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RGZFRNHPSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4104,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-DSQCMXEESA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.428031032,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4105,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RGZFRNHPSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4106,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RGZFRNHPSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4107,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-HPIWMWCCSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20-/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.428031032,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4108,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RTIVXWJOSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35?,36-,37+/m1/s1",CC1=CC(O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4109,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RGZFRNHPSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
4110,2158,-1,,,,0.0,MS1_match,JKQXZKUSFCKOGQ-QAYBQHTQSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H56O2,pos_2_2proton,568.428031032,JKQXZKUSFCKOGQ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4111,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-DSQCMXEESA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.428031032,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4112,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RTIVXWJOSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35?,36-,37+/m1/s1",CC1=CC(O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4113,2158,-1,,,,0.0,MS1_match,JKQXZKUSFCKOGQ-QAYBQHTQSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H56O2,pos_2_2proton,568.428031032,JKQXZKUSFCKOGQ,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4114,2158,-1,,,,0.0,MS1_match,KBPHJBAIARWVSC-RGZFRNHPSA-N,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H56O2,pos_2_2proton,568.4280310319999,KBPHJBAIARWVSC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
4115,2154,-1,,,,0.0,MS1_match,SQVRNKJHWKZAKO-LUWBGTNYSA-N,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1",CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,C11H19NO9,pos_1_1proton1isopropanol,309.105981188,SQVRNKJHWKZAKO,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4116,2154,-1,,,,0.0,MS1_match,SHZGCJCMOBCMKK-PQMKYFCFSA-N,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1",C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,SHZGCJCMOBCMKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4117,2154,-1,,,,0.0,MS1_match,PNNNRSAQSRJVSB-SLPGGIOYSA-N,"InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6+/m0/s1",C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O,C6H12O5,pos_2MHCH3CN,164.068473484,PNNNRSAQSRJVSB,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4118,2154,-1,,,,0.0,MS1_match,MPCAJMNYNOGXPB-SLPGGIOYSA-N,"InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1",OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,MPCAJMNYNOGXPB,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4119,2154,-1,,,,0.0,MS1_match,CLSVEGLVXYAUSX-ARQDHWQXSA-N,"InChI=1S/C6H12O5/c1-10-5-3(7)2-11-6(9)4(5)8/h3-9H,2H2,1H3/t3-,4-,5+,6-/m1/s1",CO[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,CLSVEGLVXYAUSX,Carbohydrates,Saccharides,Disaccharides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4120,2154,-1,,,,0.0,MS1_match,UAXFCDNRLADBDZ-MOJAZDJTSA-N,"InChI=1S/C6H12O5/c1-10-5-4(8)3(7)2-11-6(5)9/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1",CO[C@@H]1[C@@H](O)[C@H](O)CO[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,UAXFCDNRLADBDZ,Carbohydrates,Saccharides,Disaccharides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4121,2154,-1,,,,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2MMg,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
4122,2154,-1,,,,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2MMg,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4123,2154,-1,,,,0.0,MS1_match,BITYXLXUCSKTJS-UHFFFAOYSA-N,"InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)",CC(C)C(O)(CC(=O)O)C(=O)O,C7H12O5,pos_2MHNH3,176.068473484,BITYXLXUCSKTJS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4124,2153,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4125,2153,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ammonium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4126,2153,-1,,,,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MHNH3,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4127,2153,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
4128,2153,-1,,,,0.0,MS1_match,WWZKQHOCKIZLMA-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,C8H16O2,pos_2MHCH3CN,144.115029752,WWZKQHOCKIZLMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
4129,2153,-1,,,,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1proton1acetonitrile,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4130,2152,368,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,RBKMRGOHCLRTLZ-KHPPLWFESA-N,"InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11H,3-9,12-20H2,1-2H3/b11-10-",CCCCCCCC/C=C\CCCCCCCCCC(=O)OC,C21H40O2,pos_1_1proton1acetonitrile,324.30283052,RBKMRGOHCLRTLZ,Fatty acids,Fatty esters,Wax monoesters,Pringlea antiscorbutica,224037.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thelypodieae'],['Pringlea'],['Pringlea antiscorbutica'],6,3,7.5
4131,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4132,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
4133,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4134,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
4135,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4136,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4137,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4138,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4139,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4140,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4141,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4142,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa islandica,720862.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa islandica'],6,0,6.0
4143,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa dubia,5336135.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa dubia'],6,0,6.0
4144,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
4145,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
4146,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,0,6.0
4147,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,0,6.0
4148,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,0,6.0
4149,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,0,6.0
4150,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,0,6.0
4151,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,0,6.0
4152,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4153,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
4154,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
4155,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0
4156,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4157,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
4158,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
4159,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
4160,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
4161,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4162,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
4163,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
4164,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
4165,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
4166,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4167,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
4168,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4169,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4170,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4171,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4172,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4173,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4174,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4175,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa islandica,720862.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa islandica'],6,0,6.0
4176,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa dubia,5336135.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa dubia'],6,0,6.0
4177,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-LDADJPATSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+",O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
4178,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,0,6.0
4179,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
4180,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,0,6.0
4181,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,0,6.0
4182,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,0,6.0
4183,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,0,6.0
4184,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,0,6.0
4185,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. gemmifera,951624.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4186,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-UHFFFAOYSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
4187,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
4188,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0
4189,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4190,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-JZYAIQKZSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
4191,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
4192,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-ODLPFSSFSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13+,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.06102222,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
4193,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
4194,2151,-1,,,,0.0,MS1_match,DNDNWOWHUWNBCK-PIAXYHQTSA-N,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1",O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H20N2O9S2,pos_1_1proton1isopropanol,448.0610222199999,DNDNWOWHUWNBCK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
4195,2150,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,FQPIJXGAKOKCQL-FUEXJSSKSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-14(19)23-12(8-13(17)18)15(20)22-2/h3-7,12,16H,8H2,1-2H3,(H,17,18)/b6-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(OC)c1,C15H16O8,pos_1_1sodium,324.084517472,FQPIJXGAKOKCQL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4196,2150,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CTGMCYNSUYQXFH-FVOPLDGLSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-13(17)23-12(15(19)20)8-14(18)22-2/h3-7,12,16H,8H2,1-2H3,(H,19,20)/b6-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)O,C15H16O8,pos_1_1sodium,324.084517472,CTGMCYNSUYQXFH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4197,2148,96,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
4198,2148,96,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4199,2148,96,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4200,2148,96,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
4201,2148,96,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,QLBZIZLLMNWTHG-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-5-6-4-10-7-2-1-3-8(12)9(6)7/h1-5,10,12H",O=Cc1c[nH]c2cccc(O)c12,C9H7NO2,pos_1_1proton,161.047678464,QLBZIZLLMNWTHG,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4202,2143,173,Amino acids and Peptides,Small peptides,Dipeptides,0.83767205,ISDB,BCQYMCKNCJYKFA-SECBINFHSA-N,"InChI=1S/C12H13NO6/c14-8-3-1-7(2-4-8)11(17)13-9(12(18)19)5-6-10(15)16/h1-4,9,14H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/t9-/m1/s1",O=C(O)CC[C@@H](NC(=O)c1ccc(O)cc1)C(=O)O,C12H13NO6,,267.074287136,BCQYMCKNCJYKFA,Amino acids and Peptides,Small peptides,Aminoacids,Anthoceros agrestis,199300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Anthocerotopsida'],['Anthocerotales'],['Anthocerotaceae'],['Unknown'],['Anthoceros'],['Anthoceros agrestis'],3,2,7.350688219070435
4203,2142,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,SFJCKRJKEWLPTL-UHFFFAOYSA-N,"InChI=1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,7-8H,5,12H2,(H,13,14)(H,15,16)",NC(CC1C(=O)Nc2ccccc21)C(=O)O,C11H12N2O3,pos_1_1proton,220.084792244,SFJCKRJKEWLPTL,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4204,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4205,2141,-1,,,,0.0,MS1_match,ZCRLGANQNRMURE-PTAFSMAPSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)12(21)6-13(20)19-5-3-4-18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15+,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,ZCRLGANQNRMURE,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
4206,2141,-1,,,,0.0,MS1_match,ZCRLGANQNRMURE-PTAFSMAPSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)12(21)6-13(20)19-5-3-4-18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15+,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,ZCRLGANQNRMURE,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4207,2141,-1,,,,0.0,MS1_match,QYXZQZMPZUEEML-SQLMURCQSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,QYXZQZMPZUEEML,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
4208,2141,-1,,,,0.0,MS1_match,QYXZQZMPZUEEML-SQLMURCQSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,QYXZQZMPZUEEML,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4209,2141,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
4210,2141,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-UHFFFAOYSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)OC1)C2C3C(=O)O,C20H26O5,pos_2MCa,346.178023932,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4211,2141,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4212,2141,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
4213,2141,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-UHFFFAOYSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)OC1)C2C3C(=O)O,C20H26O5,pos_2MCa,346.178023932,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4214,2141,-1,,,,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4215,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
4216,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-HLLQXRNWSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13-,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
4217,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4218,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
4219,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4220,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
4221,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-HLLQXRNWSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13-,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
4222,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4223,2141,-1,,,,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
4224,2141,-1,,,,0.0,MS1_match,YJIQJJBRDGOEGA-GWFANXLXSA-N,"InChI=1S/C20H26O5/c1-9-5-19-6-10(9)3-4-12(19)20-7-11(21)16(23)18(2,13(22)8-20)15(20)14(19)17(24)25/h10-12,14-16,21,23H,1,3-8H2,2H3,(H,24,25)/t10-,11+,12-,14-,15+,16-,18+,19+,20-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)([C@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,YJIQJJBRDGOEGA,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
4225,2141,-1,,,,0.0,MS1_match,YJIQJJBRDGOEGA-GWFANXLXSA-N,"InChI=1S/C20H26O5/c1-9-5-19-6-10(9)3-4-12(19)20-7-11(21)16(23)18(2,13(22)8-20)15(20)14(19)17(24)25/h10-12,14-16,21,23H,1,3-8H2,2H3,(H,24,25)/t10-,11+,12-,14-,15+,16-,18+,19+,20-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)([C@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_2MCa,346.178023932,YJIQJJBRDGOEGA,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4226,2138,416,Alkaloids,Small peptides,Dipeptides,0.79548883,ISDB,GHOKWGTUZJEAQD-UHFFFAOYSA-N,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)",CC(C)(CO)C(O)C(=O)NCCC(=O)O,C9H17NO5,,219.110672644,GHOKWGTUZJEAQD,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.681955337524414
4227,2137,-1,,,,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1proton1ethylamine,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4228,2137,-1,,,,0.0,MS1_match,KIHBGTRZFAVZRV-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",CCCCCCCCCCCCCCCCC(O)C(=O)O,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,KIHBGTRZFAVZRV,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4229,2137,-1,,,,0.0,MS1_match,VLHZUYUOEGBBJB-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)",O=C(O)CCCCCCCCCCCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,VLHZUYUOEGBBJB,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4230,2137,-1,,,,0.0,MS1_match,HDMPRVPFPXXMCE-VGLFAYCPSA-N,"InChI=1S/C18H36O3/c19-16-12-8-4-1-2-6-10-14-18(21)15-11-7-3-5-9-13-17-20/h2,6,18-21H,1,3-5,7-17H2/b6-2-/t18-/m1/s1",OCCCCC/C=C\CC[C@@H](O)CCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,HDMPRVPFPXXMCE,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4231,2133,610,Shikimates and Phenylpropanoids,Saccharides,Disaccharides,0.0,MS1_match,GKHCBYYBLTXYEV-UJPOAAIJSA-N,"InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1",OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,C13H18O6,pos_2_1magnesium,270.110338296,GKHCBYYBLTXYEV,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4232,2131,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29377115,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Conioselinum smithii,200263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum jeholense'],4,0,5.175084590911865
4233,2131,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Meum athamanticum,322361.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Meum'],['Meum athamanticum'],4,0,5.175084590911865
4234,2131,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Peucedanum ostruthium,435990.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Peucedanum'],['Peucedanum ostruthium'],4,0,5.175084590911865
4235,2131,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Scutellaria baicalensis,795166.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Unknown'],['Scutellaria'],['Scutellaria baicalensis'],4,0,5.175084590911865
4236,2131,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Conioselinum anthriscoides,200246.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum sinense'],4,0,5.175084590911865
4237,2131,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Ligusticum striatum,3889924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum striatum'],4,0,5.175084590911865
4238,2131,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Ligusticum chuanxiong,200246.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum sinense'],4,0,5.175084590911865
4239,2131,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Oreocome striata,3889924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum striatum'],4,0,5.175084590911865
4240,2131,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica sinensis,182228.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica sinensis'],4,0,5.175084590911865
4241,2131,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29377115,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Apium graveolens,2472.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Apieae'],['Apium'],['Apium graveolens'],4,0,5.175084590911865
4242,2131,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29377115,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Petroselinum crispum,2485.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Apieae'],['Petroselinum'],['Petroselinum crispum'],4,0,5.175084590911865
4243,2131,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29377115,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Conioselinum tenuissimum,91096.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum tenuissimum'],4,0,5.175084590911865
4244,2131,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29377115,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Levisticum officinale,130944.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Levisticum'],['Levisticum officinale'],4,0,5.175084590911865
4245,2131,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29377115,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica gigas,941676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica gigas'],4,0,5.175084590911865
4246,2131,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29377115,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica acutiloba,944552.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica acutiloba'],4,0,5.175084590911865
4247,2129,-1,,,,0.0,MS1_match,RIAAMQLODIETQE-UHFFFAOYSA-N,"InChI=1S/C6H9NO2S/c1-9-6(8)3-2-4-7-5-10/h2-4H2,1H3",COC(=O)CCCN=C=S,C6H9NO2S,pos_2MHCH3CN,159.035399528,RIAAMQLODIETQE,Fatty acids,Fatty esters,Wax monoesters,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
4248,2128,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,8.913321852684021
4249,2128,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,8.913321852684021
4250,2128,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,8.913321852684021
4251,2128,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,3,8.913321852684021
4252,2128,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,8.913321852684021
4253,2128,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.913321852684021
4254,2128,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,8.913321852684021
4255,2128,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,8.913321852684021
4256,2128,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,8.913321852684021
4257,2128,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35333046,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,8.913321852684021
4258,2126,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.649528,ISDB,YJFOZRTWRVNHOG-UHFFFAOYSA-N,"InChI=1S/C13H16/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4,6-8,10H,5H2,1-3H3",Cc1ccc(C)c2c1C=CCC2C,C13H16,,172.125200512,YJFOZRTWRVNHOG,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Cistus creticus,595858.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Cistaceae'],['Unknown'],['Cistus'],['Cistus creticus'],4,1,7.098112106323242
4259,2125,306,Terpenoids,Steroids,Cardenolides,0.0,MS1_match,NIKHGUQULKYIGE-OTCXFQBHSA-N,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1",C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3,C20H30O2,pos_1_minus1proton1iron,302.2245802,NIKHGUQULKYIGE,Terpenoids,Diterpenoids,Kaurane and Phyllocladane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4260,2125,306,Terpenoids,Steroids,Cardenolides,0.0,MS1_match,NIKHGUQULKYIGE-OTCXFQBHSA-N,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1",C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3,C20H30O2,pos_1_minus1proton1iron,302.2245802,NIKHGUQULKYIGE,Terpenoids,Diterpenoids,Kaurane and Phyllocladane diterpenoids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,1,6.5
4261,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
4262,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
4263,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4264,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
4265,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4266,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
4267,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
4268,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4269,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
4270,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4271,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
4272,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
4273,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4274,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
4275,2124,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4276,2123,19,Fatty acids,Sphingolipids,Sphingoid bases,0.8269591,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,4.807836294174194
4277,2123,19,Fatty acids,Sphingolipids,Sphingoid bases,0.8269591,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,1,4.807836294174194
4278,2121,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
4279,2121,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
4280,2121,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
4281,2121,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
4282,2121,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4283,2121,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4284,2121,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
4285,2121,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
4286,2121,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4287,2120,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.57941186,ISDB,HCDJTUMTMPSUBK-GXSJLCMTSA-N,"InChI=1S/C12H16O/c1-8-3-4-11-9(2)6-10(7-13)12(11)5-8/h5,7,9,11H,3-4,6H2,1-2H3/t9-,11+/m0/s1",CC1=CC2=C(C=O)C[C@H](C)[C@H]2CC1,C12H16O,,176.120115132,HCDJTUMTMPSUBK,Terpenoids,Sesquiterpenoids,,Artemisia baldshuanica,96263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia baldshuanica'],4,0,6.317647457122803
4288,2115,48,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1proton1ethylamine,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5
4289,2113,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,YRKLGWOHYXIKSF-UHFFFAOYSA-N,"InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)",O=C(O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C15H16N2O5,pos_1_1proton1isopropanol,304.105921612,YRKLGWOHYXIKSF,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4290,2111,-1,,,,0.0,MS1_match,LXNHXLLTXMVWPM-UHFFFAOYSA-N,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",Cc1ncc(CO)c(CO)c1O,C8H11NO3,pos_1_1sodium,169.073893212,LXNHXLLTXMVWPM,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4291,2111,-1,,,,0.0,MS1_match,SFLSHLFXELFNJZ-QMMMGPOBSA-N,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1",NC[C@H](O)c1ccc(O)c(O)c1,C8H11NO3,pos_1_1sodium,169.073893212,SFLSHLFXELFNJZ,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4292,2109,30,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.7148625,ISDB,CKPBBEOJHAPPBT-UHFFFAOYSA-N,"InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)",CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN,C21H44NO7P,,453.2855393779999,CKPBBEOJHAPPBT,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Asparagus officinalis,748359.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Asparagaceae'],['Unknown'],['Asparagus'],['Asparagus officinalis'],4,3,8.359450101852417
4293,2108,489,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,NVPJTXMOQCANSN-MRVPVSSYSA-N,"InChI=1S/C11H10O6/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-/m1/s1",O=C(O)C[C@@H](OC(=O)c1ccccc1)C(=O)O,C11H10O6,pos_1_1proton1ammonium,238.04773804,NVPJTXMOQCANSN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
4294,2105,46,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1proton1ethylamine,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4295,2105,46,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1proton1ethylamine,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
4296,2104,124,Carbohydrates,Anthranilic acid alkaloids,Megastigmanes,0.0,MS1_match,DFFPNQTWISHGLR-KMQVYCQZSA-N,"InChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)7-10(15(25)18(19,4)28-19)26-16-14(24)13(23)12(22)11(8-20)27-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/t10-,11+,12+,13-,14+,15-,16+,18-,19+/m0/s1",CC(=O)C=C[C@]12O[C@@]1(C)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O9,pos_2MFe,402.18898254,DFFPNQTWISHGLR,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
4297,2095,-1,,,,0.0,MS1_match,RKEBXTALJSALNU-LDCXZXNSSA-N,"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,38,42H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,C35H36N4O5,pos_1_1sodium,592.268570252,RKEBXTALJSALNU,Alkaloids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4298,2095,-1,,,,0.0,MS1_match,NSFSLUUZQIAOOX-LDCXZXNSSA-N,"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C,C35H36N4O5,pos_1_1sodium,592.268570252,NSFSLUUZQIAOOX,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4299,2093,-1,,,,0.7328829,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,0,3.9315316677093506
4300,2093,-1,,,,0.7328829,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,0,3.9315316677093506
4301,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4302,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
4303,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4304,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4305,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4306,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
4307,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4308,2092,-1,,,,0.0,MS1_match,VYUIKSFYFRVQLF-YLNAYWRASA-N,"InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.3501746359999,VYUIKSFYFRVQLF,Terpenoids,Steroids,Cholestane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4309,2092,-1,,,,0.0,MS1_match,LLFIMDUWAVPJEJ-DFPHAVSISA-N,"InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17+,18-,19-,20+,21-,22-,23+,24+,25+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O5,pos_2_1calcium,464.350174636,LLFIMDUWAVPJEJ,Terpenoids,Steroids,Ergostane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4310,2091,850,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1sodium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4311,2091,850,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1sodium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4312,2090,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4313,2090,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ammonium,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4314,2089,-1,,,,0.0,MS1_match,DHAZBDGJARVKIF-UHFFFAOYSA-N,"InChI=1S/C30H44O10/c1-27-6-3-21-22(30(27,37)9-5-20(27)17-10-25(34)39-14-17)4-8-29(36)12-18(2-7-28(21,29)16-32)40-19-11-23(33)26(35)24(13-31)38-15-19/h10,16,18-24,26,31,33,35-37H,2-9,11-15H2,1H3",CC12CCC3C(CCC4(O)CC(OC5COC(CO)C(O)C(O)C5)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1,C30H44O10,pos_2_2proton,564.293447608,DHAZBDGJARVKIF,Terpenoids,Steroids,Cardenolides,Erysimum perofskianum,888138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum perofskianum'],6,0,6.0
4315,2089,-1,,,,0.0,MS1_match,OOFWCWCUKUVTKD-UHFFFAOYSA-N,"InChI=1S/C12H14O4/c1-8(13)4-5-9-6-10(15-2)12(14)11(7-9)16-3/h4-7,14H,1-3H3",COc1cc(C=CC(C)=O)cc(OC)c1O,C12H14O4,pos_1_1proton1isopropanol,222.089208928,OOFWCWCUKUVTKD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4316,2084,-1,,,,0.0,MS1_match,VUMZOPMHFVDIMF-NLLHOBBWSA-N,"InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1",C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1ccccc12,C29H28N4,pos_2MCa,432.231396896,VUMZOPMHFVDIMF,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4317,2080,-1,,,,0.5561264,ISDB,WARMWDVKZKPUTH-NLJXWTIYSA-N,"InChI=1S/C17H29NO2/c1-3-4-5-6-7-8-9-10-11-15-12-13-17(20)16(14-19)18(15)2/h6-11,15-17,19-20H,3-5,12-14H2,1-2H3/b7-6+,9-8+,11-10+/t15-,16+,17-/m1/s1",CCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](CO)N1C,C17H29NO2,,279.219829168,WARMWDVKZKPUTH,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Microcos philippinensis,6116647.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Malvaceae'],['Grewieae'],['Microcos'],['Microcos philippinensis'],4,0,6.224505662918091
4318,2079,319,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,0.7880689,ISDB,DCVUNQKEVPAWQP-UHFFFAOYSA-N,"InChI=1S/C24H37NO2/c1-16(2)18-8-11-22(3)17-7-12-23-10-5-6-19(23)24(22,13-9-20(26)27-4)21(18)25(14-17)15-23/h6,16-18,21H,5,7-15H2,1-4H3",COC(=O)CCC12C3=CCCC34CCC3CN(C4)C1C(C(C)C)CCC32C,C24H37NO2,,371.282429424,DCVUNQKEVPAWQP,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,Daphniphyllum teijsmannii,6043925.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Daphniphyllaceae'],['Unknown'],['Daphniphyllum'],['Daphniphyllum teijsmannii'],4,3,8.652275562286377
4319,2077,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,DXNCZXXFRKPEPY-UHFFFAOYSA-N,"InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)",O=C(O)CCCCCCCCCCCC(=O)O,C13H24O4,pos_1_minus1proton1magnesium,244.167459248,DXNCZXXFRKPEPY,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4320,2076,-1,,,,0.0,MS1_match,VRJYLVZCUCQVBL-CCEZHUSRSA-N,"InChI=1S/C16H13NO2/c1-19-15(11-7-3-2-4-8-11)14-12-9-5-6-10-13(12)17-16(14)18/h2-10H,1H3,(H,17,18)/b15-14+",CO/C(=C1/C(=O)Nc2ccccc21)c1ccccc1,C16H13NO2,pos_1_1proton1acetonitrile,251.094628656,VRJYLVZCUCQVBL,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis costata,3932101.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis costata'],6,0,6.0
4321,2076,-1,,,,0.0,MS1_match,BCLNVIMWEDWVSK-CXUHLZMHSA-N,"InChI=1S/C17H12N2O/c20-17-13-6-2-4-8-15(13)19-16(17)9-11-10-18-14-7-3-1-5-12(11)14/h1-10,18-19H/b16-9+",O=C1/C(=C\c2c[nH]c3ccccc23)Nc2ccccc21,C17H12N2O,pos_1_1proton1methanol,260.094963004,BCLNVIMWEDWVSK,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4322,2075,-1,,,,0.0,MS1_match,SOPNAJGCRZOBBZ-UHFFFAOYSA-N,"InChI=1S/C8H15NO2S2/c1-3-11-8(12)9-6-4-5-7-13(2)10/h5,7H,3-4,6H2,1-2H3,(H,9,12)",CCOC(S)=NCCC=C[S+](C)[O-],C8H15NO2S2,pos_1_1proton1ethylamine,221.05442072,SOPNAJGCRZOBBZ,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4323,2075,-1,,,,0.0,MS1_match,DNYWTMVKWUGHCB-GQCTYLIASA-N,"InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3/b6-4+",CSCCC/C=N/O,C5H11NOS,pos_2MH,133.056134972,DNYWTMVKWUGHCB,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4324,2074,876,Polyketides,Steroids,Cholestane steroids,0.3689262,ISDB,TWBGKCDUZOAOPO-RUZDIDTESA-N,"InChI=1S/C26H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28-3)24-22-23(2)29-26(24)27/h22,25H,2,4-21H2,1,3H3/t25-/m1/s1",C=C1C=C([C@@H](CCCCCCCCCCCCCCCCCCC)OC)C(=O)O1,C26H46O3,,406.344695332,TWBGKCDUZOAOPO,Polyketides,,,Cinnamomum tenuifolium,5699220.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Cinnamomum'],['Cinnamomum tenuifolium'],4,1,5.975704789161682
4325,2073,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.47417673,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,9.396706938743591
4326,2073,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.47417673,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,9.396706938743591
4327,2073,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.47417673,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,9.396706938743591
4328,2073,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.47417673,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.396706938743591
4329,2073,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.47417673,ISDB,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,9.396706938743591
4330,2072,96,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
4331,2072,96,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4332,2072,96,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4333,2072,96,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",O=C(O)c1c[nH]c2ccccc12,C9H7NO2,pos_1_1proton,161.047678464,KMAKOBLIOCQGJP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
4334,2072,96,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,QLBZIZLLMNWTHG-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-5-6-4-10-7-2-1-3-8(12)9(6)7/h1-5,10,12H",O=Cc1c[nH]c2cccc(O)c12,C9H7NO2,pos_1_1proton,161.047678464,QLBZIZLLMNWTHG,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4335,2069,219,Carbohydrates,Flavonoids,Dihydroflavonols,0.25675622,ISDB,PIOUPHAFKOSIMN-NRUUGDAUSA-N,"InChI=1S/C14H16O5/c1-7(15)3-4-10-8(2)14(18)19-13(10)11-5-9(16)6-12(11)17/h5,9-10,13,16H,2-4,6H2,1H3/t9-,10+,13+/m1/s1",C=C1C(=O)O[C@H](C2=C[C@@H](O)CC2=O)[C@H]1CCC(C)=O,C14H16O5,,264.099773612,PIOUPHAFKOSIMN,,,,Artemisia xerophytica,719389.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia xerophytica'],4,0,5.027024865150452
4336,2068,-1,,,,0.0,MS1_match,RGHNJXZEOKUKBD-MGCNEYSASA-N,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1",O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,C6H12O7,pos_1_1proton1ethylamine,196.058302724,RGHNJXZEOKUKBD,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4337,2068,-1,,,,0.0,MS1_match,XONDRGRALZTVKD-ZMIZWQJLSA-N,"InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1",O=C(O)[C@@](O)(CO)[C@H](O)[C@H](O)CO,C6H12O7,pos_1_1proton1ethylamine,196.058302724,XONDRGRALZTVKD,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4338,2068,-1,,,,0.0,MS1_match,XONDRGRALZTVKD-ZMIZWQJLSA-N,"InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1",O=C(O)[C@@](O)(CO)[C@H](O)[C@H](O)CO,C6H12O7,pos_1_1proton1ethylamine,196.058302724,XONDRGRALZTVKD,Carbohydrates,Saccharides,Monosaccharides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4339,2067,623,,,,0.0,MS1_match,MQFLXLMNOHHPTC-UHFFFAOYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3",C[S+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_1_1proton1ethylamine,247.106456292,MQFLXLMNOHHPTC,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
4340,2067,623,,,,0.0,MS1_match,MQFLXLMNOHHPTC-HNNXBMFYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3/t15-/m0/s1",C[S@+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_1_1proton1ethylamine,247.106456292,MQFLXLMNOHHPTC,,,,Arabis alpina,35933.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis alpina'],6,0,6.0
4341,2067,623,,,,0.0,MS1_match,KLTJWWZVRSXPKD-SFHVURJKSA-N,"InChI=1S/C13H28N2OS2/c1-18(16)12-10-8-6-4-2-3-5-7-9-11-15-13(14)17/h2-12H2,1H3,(H3,14,15,17)/t18-/m0/s1",C[S@+]([O-])CCCCCCCCCCCNC(=N)S,C13H28N2OS2,pos_1_1proton,292.164305516,KLTJWWZVRSXPKD,,,,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,0,6.0
4342,2062,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1proton1ammonium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4343,2062,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1proton1ammonium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4344,2061,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.6652709,ISDB,WQGWDDDVZFFDIG-UHFFFAOYSA-N,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",Oc1cccc(O)c1O,C6H6O3,,126.031694052,WQGWDDDVZFFDIG,Shikimates and Phenylpropanoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,9.161083698272705
4345,2059,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1potassium,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4346,2059,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1potassium,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4347,2059,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1potassium,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4348,2059,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1potassium,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4349,2059,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1potassium,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4350,2057,589,Amino acids and Peptides,Small peptides,Tripeptides,0.0,MS1_match,MJOJSHOTYWABPR-WIRXVTQYSA-N,"InChI=1S/C31H31N5O4/c32-24(14-19-8-2-1-3-9-19)29(37)35-27(15-20-17-33-25-12-6-4-10-22(20)25)30(38)36-28(31(39)40)16-21-18-34-26-13-7-5-11-23(21)26/h1-13,17-18,24,27-28,33-34H,14-16,32H2,(H,35,37)(H,36,38)(H,39,40)/t24-,27-,28-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C31H31N5O4,pos_1_1proton1dmso,537.237604472,MJOJSHOTYWABPR,Amino acids and Peptides,Small peptides,Tripeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
4351,2054,-1,,,,0.7081195,ISDB,KMJLGCYDCCCRHH-IICXDKKESA-N,"InChI=1S/C16H26O/c1-10-6-7-11-12(14(11,2)3)13-15(10,4)8-9-16(13,5)17/h11-13,17H,1,6-9H2,2-5H3/t11-,12-,13-,15-,16-/m0/s1",C=C1CC[C@H]2[C@@H]([C@@H]3[C@@](C)(O)CC[C@@]13C)C2(C)C,C16H26O,,234.198365452,KMJLGCYDCCCRHH,Terpenoids,Sesquiterpenoids,Aromadendrane sesquiterpenoids,Halocarpus bidwillii,309851.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Unknown'],['Araucariales'],['Podocarpaceae'],['Unknown'],['Halocarpus'],['Halocarpus bidwillii'],1,0,3.8324780464172363
4352,2052,840,Shikimates and Phenylpropanoids,Pseudoalkaloids,Rotenoids,0.0,MS1_match,JUVIOZPCNVVQFO-HBGVWJBISA-N,"InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1",C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,C23H22O6,pos_2MMg,394.141638424,JUVIOZPCNVVQFO,Shikimates and Phenylpropanoids,Isoflavonoids,Rotenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4353,2051,575,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,CXISHLWVCSLKOJ-UHFFFAOYSA-N,"InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2",ON=CCc1ccccc1,C8H9NO,pos_1_1proton,135.068413908,CXISHLWVCSLKOJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4354,2050,32,,,,0.5848906,ISDB,,,,,,,WXCQAWGXWVRCGP,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.33956241607666
4355,2047,-1,,,,0.0,MS1_match,OOUTWVMJGMVRQF-WEUMLELHSA-N,"InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22-,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1",CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)CCC2(C)C)C(C)(C)C[C@H](O)C1=O,C40H52O3,pos_1_1proton,580.391645524,OOUTWVMJGMVRQF,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4356,2045,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,1,8.921359300613403
4357,2045,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,8.921359300613403
4358,2045,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,8.921359300613403
4359,2045,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,8.921359300613403
4360,2045,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,8.921359300613403
4361,2045,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,1,8.921359300613403
4362,2045,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,8.921359300613403
4363,2045,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,1,8.921359300613403
4364,2045,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,8.921359300613403
4365,2045,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,8.921359300613403
4366,2045,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,1,8.921359300613403
4367,2045,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,1,8.921359300613403
4368,2045,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,8.921359300613403
4369,2045,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.6053398,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.921359300613403
4370,2044,-1,,,,0.0,MS1_match,LWZACZCRAUQSLH-UHFFFAOYSA-N,"InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3",CC1(C)C=Cc2cc(-c3coc4cc(O)cc(O)c4c3=O)cc(O)c2O1,C20H16O6,pos_1_1proton2acetonitrile,352.094688232,LWZACZCRAUQSLH,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4371,2043,-1,,,,0.21721306,ISDB,MLUKPOIWSTVUNY-PVVOMSNJSA-N,"InChI=1S/C40H54O2/c1-31(2)16-12-24-37(30-41)25-15-23-34(5)21-13-19-32(3)17-10-11-18-33(4)20-14-22-35(6)26-27-39-36(7)28-38(42)29-40(39,8)9/h10-11,13-23,25-27,30,38,42H,12,24,28-29H2,1-9H3/b11-10+,19-13+,20-14+,23-15+,27-26+,32-17+,33-18+,34-21+,35-22+,37-25-/t38-/m0/s1",CC(C)=CCC/C(C=O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C,C40H54O2,,566.412380968,MLUKPOIWSTVUNY,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-Ψ)",Ternstroemia gymnanthera,281685.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Pentaphylacaceae'],['Unknown'],['Ternstroemia'],['Ternstroemia gymnanthera'],4,0,4.868852257728577
4372,2043,-1,,,,0.21721306,ISDB,MLUKPOIWSTVUNY-PVVOMSNJSA-N,"InChI=1S/C40H54O2/c1-31(2)16-12-24-37(30-41)25-15-23-34(5)21-13-19-32(3)17-10-11-18-33(4)20-14-22-35(6)26-27-39-36(7)28-38(42)29-40(39,8)9/h10-11,13-23,25-27,30,38,42H,12,24,28-29H2,1-9H3/b11-10+,19-13+,20-14+,23-15+,27-26+,32-17+,33-18+,34-21+,35-22+,37-25-/t38-/m0/s1",CC(C)=CCC/C(C=O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C,C40H54O2,,566.412380968,MLUKPOIWSTVUNY,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-Ψ)",Ternstroemia japonica,422699.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Pentaphylacaceae'],['Unknown'],['Ternstroemia'],['Ternstroemia japonica'],4,0,4.868852257728577
4373,2043,-1,,,,0.21721306,ISDB,MLUKPOIWSTVUNY-UHFFFAOYSA-N,"InChI=1S/C40H54O2/c1-31(2)16-12-24-37(30-41)25-15-23-34(5)21-13-19-32(3)17-10-11-18-33(4)20-14-22-35(6)26-27-39-36(7)28-38(42)29-40(39,8)9/h10-11,13-23,25-27,30,38,42H,12,24,28-29H2,1-9H3",CC(C)=CCCC(C=O)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C,C40H54O2,,566.412380968,MLUKPOIWSTVUNY,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-Ψ)",Ternstroemia,840271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Pentaphylacaceae'],['Unknown'],['Ternstroemia'],['Unknown'],4,0,4.868852257728577
4374,2041,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,JUUBCHWRXWPFFH-UHFFFAOYSA-N,"InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2",OCCc1ccc(O)c(O)c1,C8H10O3,pos_1_1proton1acetonitrile,154.06299418,JUUBCHWRXWPFFH,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
4375,2041,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,DKZBBWMURDFHNE-NSCUHMNNSA-N,"InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+",COc1cc(/C=C/C=O)ccc1O,C10H10O3,pos_1_1proton1ammonium,178.06299418,DKZBBWMURDFHNE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5
4376,2038,3,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.20376074,ISDB,YXXQWPJFPHUNRF-QOJNRYCSSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30+,31+,32+,34-,35+,36-,37+,40+,41+,42+,43-,44-/m0/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)c5c4=O)O[C@@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1O,C44H50O25,,978.2641171000004,YXXQWPJFPHUNRF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,8.315042972564697
4377,2038,3,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.20376074,ISDB,YXXQWPJFPHUNRF-UUPJXWPJSA-N,"InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,40-,41-,42-,43+,44+/m1/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc(OC)c1O,C44H50O25,,978.2641171,YXXQWPJFPHUNRF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,8.315042972564697
4378,2037,-1,,,,0.0,MS1_match,IEVWTBIZULGLHA-UHFFFAOYSA-N,"InChI=1S/C18H25NO11S2/c20-10-12-14(21)15(22)16(23)18(29-12)31-13(19-30-32(25,26)27)8-4-5-9-28-17(24)11-6-2-1-3-7-11/h1-3,6-7,12,14-16,18,20-23H,4-5,8-10H2,(H,25,26,27)",O=C(OCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)c1ccccc1,C18H25NO11S2,pos_1_1proton2acetonitrile,495.08690262,IEVWTBIZULGLHA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4379,2037,-1,,,,0.0,MS1_match,LMJXQCDDKGVESI-MXRSDKRKSA-N,"InChI=1S/C18H25NO11S2/c1-2-11(9-28-16(24)10-6-4-3-5-7-10)19-18(30-32(25,26)27)31-17-15(23)14(22)13(21)12(8-20)29-17/h3-7,11-15,17,20-23H,2,8-9H2,1H3,(H,25,26,27)/b19-18-/t11-,12-,13-,14+,15-,17+/m1/s1",CC[C@H](COC(=O)c1ccccc1)/N=C(/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C18H25NO11S2,pos_1_1proton2acetonitrile,495.08690262,LMJXQCDDKGVESI,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Sisymbrium austriacum,38201.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Sisymbrieae'],['Sisymbrium'],['Sisymbrium austriacum'],6,0,6.0
4380,2036,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,XGWIBNWDLMIPNF-UHFFFAOYSA-N,"InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)",N=c1nc(O)c2nc(CO)cnc2[nH]1,C7H7N5O2,pos_2MNa,193.059974464,XGWIBNWDLMIPNF,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4381,2033,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.2278481,ISDB,YYXHOWXUYGQYQE-OSTGZTDHSA-N,"InChI=1S/C40H56O4/c1-8-40(25-19-31-28(3)14-18-33-37(31,5)21-11-23-39(33,7)35(43)44)24-9-12-29(26-40)15-16-30-27(2)13-17-32-36(30,4)20-10-22-38(32,6)34(41)42/h8,12,15-16,19,25,30-33H,1-3,9-11,13-14,17-18,20-24,26H2,4-7H3,(H,41,42)(H,43,44)/b16-15+,25-19+",C=CC1(/C=C/C2C(=C)CCC3C(C)(C(=O)O)CCCC23C)CCC=C(/C=C/C2C(=C)CCC3C(C)(C(=O)O)CCCC23C)C1,C40H56O4,,600.417860272,YYXHOWXUYGQYQE,Terpenoids,Diterpenoids,Labdane diterpenoids,Cunninghamia lanceolata,760790.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Unknown'],['Cupressales'],['Cupressaceae'],['Unknown'],['Cunninghamia'],['Cunninghamia lanceolata'],3,2,4.911392390727997
4382,2031,52,Amino acids and Peptides,Small peptides,Aminoacids,0.47866058,ISDB,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.914642333984375
4383,2030,1043,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,AZLASBBHHSLQDB-GUBZILKMSA-N,"InChI=1S/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1",CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O,C12H24N2O3,pos_1_1proton,244.178692628,AZLASBBHHSLQDB,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
4384,2029,-1,,,,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_2MNa,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4385,2029,-1,,,,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_2MNa,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,0,6.0
4386,2029,-1,,,,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_2MNa,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4387,2029,-1,,,,0.0,MS1_match,BIWLELKAFXRPDE-UHFFFAOYSA-N,"InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3",CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C,C40H60,pos_1_1proton1dmso,540.46950192,BIWLELKAFXRPDE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4388,2028,-1,,,,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_minus1proton2sodium,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4389,2028,-1,,,,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_minus1proton2sodium,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,0,6.0
4390,2028,-1,,,,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_minus1proton2sodium,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4391,2027,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,IQFYYKKMVGJFEH-XLPZGREQSA-N,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,C10H14N2O5,pos_2_2proton2acetonitrile,242.090271548,IQFYYKKMVGJFEH,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4392,2027,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,IQFYYKKMVGJFEH-XLPZGREQSA-N,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,C10H14N2O5,pos_2_2proton2acetonitrile,242.090271548,IQFYYKKMVGJFEH,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4393,2025,778,Amino acids and Peptides,Small peptides,Dipeptides,0.32295358,ISDB,DKJPOZOEBONHFS-ZLUOBGJFSA-N,"InChI=1S/C10H17N3O6/c1-4(11)8(16)12-5(2)9(17)13-6(10(18)19)3-7(14)15/h4-6H,3,11H2,1-2H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t4-,5-,6-/m0/s1",C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O,C10H17N3O6,,275.111735264,DKJPOZOEBONHFS,Amino acids and Peptides,Small peptides,Tripeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,8.29181432723999
4394,2022,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.8281468,ISDB,,,,,,,HBJXRRXWHSHZPU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.312587261199951
4395,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4396,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4397,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4398,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4399,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
4400,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4401,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4402,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
4403,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4404,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
4405,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4406,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
4407,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1potassium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4408,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4409,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4410,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4411,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4412,2021,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1potassium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4413,2019,-1,,,,0.5612984,ISDB,LNEDRGXDXDGAKE-UHFFFAOYSA-N,"InChI=1S/C13H18O/c1-4-12-5-7-13(8-6-12)14-10-9-11(2)3/h5-9H,4,10H2,1-3H3",CCc1ccc(OCC=C(C)C)cc1,C13H18O,,190.135765196,LNEDRGXDXDGAKE,,,,Zanthoxylum integrifoliolum,6125676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum integrifoliolum'],4,0,6.2451934814453125
4414,2012,452,Alkaloids,,,0.0,MS1_match,RZRVFWGHJJZBJQ-XNISGKROSA-N,"InChI=1S/C16H17NO7/c1-22-17-7-9(10-4-2-3-5-11(10)17)6-15(20)14(19)24-13-12(18)8-23-16(13,15)21/h2-5,7,12-13,18,20-21H,6,8H2,1H3/t12-,13+,15+,16-/m0/s1",COn1cc(C[C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)c2ccccc21,C16H17NO7,pos_1_1proton1ethylamine,335.100501884,RZRVFWGHJJZBJQ,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,1,6.5
4415,2011,45,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.5569292,ISDB,VZZQQZMZDJETCS-GUKRZAEASA-N,"InChI=1S/C20H20O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-4,6-9,11-13,21-22,24H,5,10H2,1H3/b9-4+,17-13-",COc1cc(CCC(=O)/C=C(O)/C=C/c2ccc(O)cc2)ccc1O,C20H20O5,,340.13107374,VZZQQZMZDJETCS,Shikimates and Phenylpropanoids,Diarylheptanoids,Linear diarylheptanoids,Aframomum letestuanum,791472.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Aframomum'],['Aframomum letestuanum'],4,1,6.727716684341431
4416,2010,66,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Physalis lagascae,298450.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Physalis'],['Physalis lagascae'],1,3,5.124435901641846
4417,2010,66,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Physalis minima,940395.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Physalis'],['Physalis minima'],1,3,5.124435901641846
4418,2010,66,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Physalis alkekengi,925265.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Alkekengi'],['Alkekengi officinarum'],1,3,5.124435901641846
4419,2010,66,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Alkekengi officinarum,925265.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Alkekengi'],['Alkekengi officinarum'],1,3,5.124435901641846
4420,2009,-1,,,,0.27006185,ISDB,RZNASAROZKRKEJ-UHFFFAOYSA-N,"InChI=1S/C22H30O/c23-22-18-12-17-21(19-22)16-9-6-4-2-1-3-5-8-13-20-14-10-7-11-15-20/h7,10-12,14-15,17-19,23H,1-6,8-9,13,16H2",Oc1cccc(CCCCCCCCCCc2ccccc2)c1,C22H30O,,310.22966558,RZNASAROZKRKEJ,Polyketides,Aromatic polyketides,Catechols with side chains,Gluta usitata,3942367.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Anacardiaceae'],['Unknown'],['Gluta'],['Gluta usitata'],4,0,5.080247402191162
4421,2009,-1,,,,0.27006185,ISDB,RZNASAROZKRKEJ-UHFFFAOYSA-N,"InChI=1S/C22H30O/c23-22-18-12-17-21(19-22)16-9-6-4-2-1-3-5-8-13-20-14-10-7-11-15-20/h7,10-12,14-15,17-19,23H,1-6,8-9,13,16H2",Oc1cccc(CCCCCCCCCCc2ccccc2)c1,C22H30O,,310.22966558,RZNASAROZKRKEJ,Polyketides,Aromatic polyketides,Catechols with side chains,Knema glomerata,6028406.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Myristicaceae'],['Unknown'],['Knema'],['Knema glomerata'],4,0,5.080247402191162
4422,2008,895,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,CXISPYVYMQWFLE-VKHMYHEASA-N,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",C[C@H](N)C(=O)NCC(=O)O,C5H10N2O3,pos_2MCH3CNNa,146.06914218,CXISPYVYMQWFLE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
4423,2007,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.5561726,ISDB,TUHVEAJXIMEOSA-UHFFFAOYSA-N,"InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",N=C(N)NCCCC(=O)O,C5H11N3O2,,145.085126592,TUHVEAJXIMEOSA,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,10.724690437316895
4424,2006,895,Amino acids and Peptides,Small peptides,Dipeptides,0.33174497,ISDB,NHFOSXIOFJJQTP-FSDJSFAOSA-N,"InChI=1S/C16H19NO6S/c1-9-13(19)14(20)15(22-10(2)18)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15+,16-/m0/s1",CC(=O)O[C@H]1[C@H](Oc2ccc(CN=C=S)cc2)O[C@@H](C)[C@H](O)[C@H]1O,C16H19NO6S,,353.0933083279999,NHFOSXIOFJJQTP,Shikimates and Phenylpropanoids,,,Moringa oleifera,883783.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Moringaceae'],['Unknown'],['Moringa'],['Moringa oleifera'],5,0,6.326979875564575
4425,2005,-1,,,,0.0,MS1_match,LABSPYBHMPDTEL-WSWWMNSNSA-N,"InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1",O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H23O14P,pos_1_1proton1dmso,422.082542046,LABSPYBHMPDTEL,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4426,2005,-1,,,,0.0,MS1_match,LABSPYBHMPDTEL-WSWWMNSNSA-N,"InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1",O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H23O14P,pos_1_1proton1dmso,422.082542046,LABSPYBHMPDTEL,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4427,2004,102,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.76557195,ISDB,MXWJVTOOROXGIU-UHFFFAOYSA-N,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",CCN=c1nc(Cl)[nH]c(=NC(C)C)[nH]1,C8H14ClN5,,215.093773128,MXWJVTOOROXGIU,Alkaloids,Pseudoalkaloids,,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],1,0,4.0622878074646
4428,2003,715,Fatty acids,Fatty amides,N-acyl amines,0.84541094,ISDB,XKHCEDYSKNATME-YSTUJMKBSA-N,"InChI=1S/C26H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h4-5,7-8,10-11,18-20,22H,3,6,9,12-17,21,23H2,1-2H3,(H,27,28)/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,C26H39NO2,,397.298079488,XKHCEDYSKNATME,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,10.881643772125244
4429,2000,416,Alkaloids,Small peptides,Dipeptides,0.8070926,ISDB,GHOKWGTUZJEAQD-UHFFFAOYSA-N,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)",CC(C)(CO)C(O)C(=O)NCCC(=O)O,C9H17NO5,,219.110672644,GHOKWGTUZJEAQD,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.728370428085327
4430,1999,-1,,,,0.0,MS1_match,HXXFSFRBOHSIMQ-RWOPYEJCSA-N,"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1",O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C6H13O9P,pos_1_1potassium,260.029718626,HXXFSFRBOHSIMQ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4431,1999,-1,,,,0.0,MS1_match,HXXFSFRBOHSIMQ-RWOPYEJCSA-N,"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1",O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C6H13O9P,pos_1_1potassium,260.029718626,HXXFSFRBOHSIMQ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4432,1999,-1,,,,0.0,MS1_match,BGWGXPAPYGQALX-UHFFFAOYSA-N,"InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)",O=P(O)(O)OCC1OC(O)(CO)C(O)C1O,C6H13O9P,pos_1_1potassium,260.02971862600003,BGWGXPAPYGQALX,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4433,1999,-1,,,,0.0,MS1_match,BGWGXPAPYGQALX-UHFFFAOYSA-N,"InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)",O=P(O)(O)OCC1OC(O)(CO)C(O)C1O,C6H13O9P,pos_1_1potassium,260.02971862600003,BGWGXPAPYGQALX,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4434,1999,-1,,,,0.0,MS1_match,INAPMGSXUVUWAF-UOTPTPDRSA-N,"InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m1/s1",O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,C6H13O9P,pos_1_1potassium,260.029718626,INAPMGSXUVUWAF,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4435,1999,-1,,,,0.0,MS1_match,INAPMGSXUVUWAF-UOTPTPDRSA-N,"InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m1/s1",O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,C6H13O9P,pos_1_1potassium,260.029718626,INAPMGSXUVUWAF,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4436,1999,-1,,,,0.0,MS1_match,NBSCHQHZLSJFNQ-FPRJBGLDSA-N,"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1",O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,C6H13O9P,pos_1_1potassium,260.029718626,NBSCHQHZLSJFNQ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4437,1999,-1,,,,0.0,MS1_match,GSXOAOHZAIYLCY-HSUXUTPPSA-N,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1",O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,C6H13O9P,pos_1_1potassium,260.02971862600003,GSXOAOHZAIYLCY,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4438,1999,-1,,,,0.0,MS1_match,VFRROHXSMXFLSN-KVTDHHQDSA-N,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1",O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,C6H13O9P,pos_1_1potassium,260.029718626,VFRROHXSMXFLSN,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4439,1999,-1,,,,0.0,MS1_match,VFRROHXSMXFLSN-KVTDHHQDSA-N,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1",O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,C6H13O9P,pos_1_1potassium,260.029718626,VFRROHXSMXFLSN,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4440,1996,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.67178506,ISDB,QFSDWLPMRWDFID-GUDFZDROSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,,756.21129368,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,3,10.187140226364136
4441,1996,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.67178506,ISDB,QFSDWLPMRWDFID-CSNYLUTCSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,,756.2112936800003,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.187140226364136
4442,1995,66,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Physalis lagascae,298450.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Physalis'],['Physalis lagascae'],1,3,5.124435901641846
4443,1995,66,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Physalis minima,940395.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Physalis'],['Physalis minima'],1,3,5.124435901641846
4444,1995,66,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Physalis alkekengi,925265.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Alkekengi'],['Alkekengi officinarum'],1,3,5.124435901641846
4445,1995,66,Carbohydrates,Polyols,Amino cyclitols,0.656109,ISDB,SKJGTWUZWAKYCQ-XZBKPIIZSA-N,"InChI=1S/C7H15NO3/c8-5-2-1-4(9)3-6(10)7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6-,7-/m1/s1",N[C@H]1CC[C@@H](O)C[C@@H](O)[C@@H]1O,C7H15NO3,,161.10519334,SKJGTWUZWAKYCQ,Carbohydrates,Polyols,Amino cyclitols,Alkekengi officinarum,925265.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Physaleae'],['Alkekengi'],['Alkekengi officinarum'],1,3,5.124435901641846
4446,1994,29,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.68344665,ISDB,KIHAGWUUUHJRMS-JOCHJYFZSA-N,"InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN,C23H48NO7P,,481.316839506,KIHAGWUUUHJRMS,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.233786582946777
4447,1992,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.23746288,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,6.4498515129089355
4448,1990,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29143363,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Conioselinum smithii,200263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum jeholense'],4,0,5.165734529495239
4449,1990,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Meum athamanticum,322361.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Meum'],['Meum athamanticum'],4,0,5.165734529495239
4450,1990,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Peucedanum ostruthium,435990.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Peucedanum'],['Peucedanum ostruthium'],4,0,5.165734529495239
4451,1990,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Scutellaria baicalensis,795166.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Unknown'],['Scutellaria'],['Scutellaria baicalensis'],4,0,5.165734529495239
4452,1990,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Conioselinum anthriscoides,200246.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum sinense'],4,0,5.165734529495239
4453,1990,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Ligusticum striatum,3889924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum striatum'],4,0,5.165734529495239
4454,1990,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Ligusticum chuanxiong,200246.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum sinense'],4,0,5.165734529495239
4455,1990,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Oreocome striata,3889924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum striatum'],4,0,5.165734529495239
4456,1990,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica sinensis,182228.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica sinensis'],4,0,5.165734529495239
4457,1990,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29143363,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Apium graveolens,2472.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Apieae'],['Apium'],['Apium graveolens'],4,0,5.165734529495239
4458,1990,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29143363,ISDB,ZPIKVDODKLJKIN-NSHDSACASA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1",CCCC[C@@H]1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Petroselinum crispum,2485.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Apieae'],['Petroselinum'],['Petroselinum crispum'],4,0,5.165734529495239
4459,1990,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29143363,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Conioselinum tenuissimum,91096.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Ligusticum'],['Ligusticum tenuissimum'],4,0,5.165734529495239
4460,1990,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29143363,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Levisticum officinale,130944.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Levisticum'],['Levisticum officinale'],4,0,5.165734529495239
4461,1990,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29143363,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica gigas,941676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica gigas'],4,0,5.165734529495239
4462,1990,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.29143363,ISDB,ZPIKVDODKLJKIN-UHFFFAOYSA-N,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3",CCCCC1OC(=O)C2=C1CCC=C2,C12H16O2,,192.115029752,ZPIKVDODKLJKIN,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica acutiloba,944552.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica acutiloba'],4,0,5.165734529495239
4463,1987,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4464,1987,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
4465,1987,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4466,1987,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4467,1987,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
4468,1987,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
4469,1987,-1,,,,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1sodium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4470,1986,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4471,1986,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
4472,1986,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4473,1986,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4474,1986,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4475,1986,-1,,,,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
4476,1986,-1,,,,0.0,MS1_match,GVOWHGSUZUUUDR-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3",CNc1ccccc1C(=O)OC,C9H11NO2,pos_2MH,165.078978592,GVOWHGSUZUUUDR,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4477,1986,-1,,,,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4478,1986,-1,,,,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_2MH,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
4479,1984,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4480,1984,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1proton1ammonium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
4481,1984,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
4482,1984,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
4483,1984,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4484,1984,563,Shikimates and Phenylpropanoids,Pseudoalkaloids,Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
4485,1979,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1potassium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
4486,1979,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1potassium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
4487,1979,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1potassium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
4488,1979,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1potassium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
4489,1979,-1,,,,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1potassium,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
4490,1979,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1potassium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
4491,1979,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1potassium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
4492,1979,-1,,,,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1potassium,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4493,1977,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OMSJCIOTCFHSIT-KNUOEEMSSA-N,"InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1",O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12,C15H15NO6,pos_1_1proton1ethylamine,305.0899372,OMSJCIOTCFHSIT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4494,1976,-1,,,,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1sodium,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
4495,1976,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_1_1sodium,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4496,1976,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_1_1sodium,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4497,1972,420,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,PPPBOWXAOKXHBI-UHFFFAOYSA-N,"InChI=1S/C19H30O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10,14-18,20,22-24H,7-9H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1=O,C19H30O7,pos_1_1proton1methanol,370.1991533,PPPBOWXAOKXHBI,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4498,1970,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4499,1970,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4500,1970,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4501,1970,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4502,1968,-1,,,,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1ammonium,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4503,1968,-1,,,,0.0,MS1_match,POULHZVOKOAJMA-UHFFFAOYSA-N,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",CCCCCCCCCCCC(=O)O,C12H24O2,pos_1_1proton1ethylamine,200.177630008,POULHZVOKOAJMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4504,1968,-1,,,,0.0,MS1_match,POULHZVOKOAJMA-UHFFFAOYSA-N,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",CCCCCCCCCCCC(=O)O,C12H24O2,pos_1_1proton1ethylamine,200.177630008,POULHZVOKOAJMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4505,1968,-1,,,,0.0,MS1_match,POULHZVOKOAJMA-UHFFFAOYSA-N,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",CCCCCCCCCCCC(=O)O,C12H24O2,pos_1_1proton1ethylamine,200.177630008,POULHZVOKOAJMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
4506,1968,-1,,,,0.0,MS1_match,POULHZVOKOAJMA-UHFFFAOYSA-N,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",CCCCCCCCCCCC(=O)O,C12H24O2,pos_1_1proton1ethylamine,200.177630008,POULHZVOKOAJMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
4507,1968,-1,,,,0.0,MS1_match,POULHZVOKOAJMA-UHFFFAOYSA-N,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",CCCCCCCCCCCC(=O)O,C12H24O2,pos_1_1proton1ethylamine,200.177630008,POULHZVOKOAJMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
4508,1968,-1,,,,0.0,MS1_match,ZSIAUFGUXNUGDI-UHFFFAOYSA-N,"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",CCCCCCO,C6H14O,pos_2MHCH3CN,102.104465068,ZSIAUFGUXNUGDI,Fatty acids,Fatty acyls,Fatty alcohols,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
4509,1968,-1,,,,0.0,MS1_match,ZSIAUFGUXNUGDI-UHFFFAOYSA-N,"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",CCCCCCO,C6H14O,pos_2MHCH3CN,102.104465068,ZSIAUFGUXNUGDI,Fatty acids,Fatty acyls,Fatty alcohols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
4510,1968,-1,,,,0.0,MS1_match,ZSIAUFGUXNUGDI-UHFFFAOYSA-N,"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",CCCCCCO,C6H14O,pos_2MHCH3CN,102.104465068,ZSIAUFGUXNUGDI,Fatty acids,Fatty acyls,Fatty alcohols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4511,1968,-1,,,,0.0,MS1_match,ZSIAUFGUXNUGDI-UHFFFAOYSA-N,"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",CCCCCCO,C6H14O,pos_2MHCH3CN,102.104465068,ZSIAUFGUXNUGDI,Fatty acids,Fatty acyls,Fatty alcohols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4512,1968,-1,,,,0.0,MS1_match,ZSIAUFGUXNUGDI-UHFFFAOYSA-N,"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",CCCCCCO,C6H14O,pos_2MHCH3CN,102.104465068,ZSIAUFGUXNUGDI,Fatty acids,Fatty acyls,Fatty alcohols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4513,1968,-1,,,,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1ammonium,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
4514,1968,-1,,,,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1ammonium,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
4515,1968,-1,,,,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1ammonium,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4516,1968,-1,,,,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1ammonium,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
4517,1968,-1,,,,0.0,MS1_match,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,C14H28O2,pos_1_1proton1ammonium,228.208930136,TUNFSRHWOTWDNC,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
4518,1968,-1,,,,0.0,MS1_match,POULHZVOKOAJMA-UHFFFAOYSA-N,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",CCCCCCCCCCCC(=O)O,C12H24O2,pos_1_1proton1ethylamine,200.177630008,POULHZVOKOAJMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
4519,1968,-1,,,,0.0,MS1_match,POULHZVOKOAJMA-UHFFFAOYSA-N,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",CCCCCCCCCCCC(=O)O,C12H24O2,pos_1_1proton1ethylamine,200.177630008,POULHZVOKOAJMA,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
4520,1967,462,Amino acids and Peptides,Small peptides,Hydroxy fatty acids,0.582439,ISDB,,,,,,,FEFAAEYMDHYUFL,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.329756021499634
4521,1966,19,Fatty acids,Sphingolipids,Sphingoid bases,0.78619885,ISDB,TUCMDDWTBVMRTP-UHFFFAOYSA-N,"InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3",CCC=CCC=CCC=CCCCCCCCC=O,C18H30O,,262.22966558,TUCMDDWTBVMRTP,Fatty acids,Fatty acyls,Fatty aldehydes,Zingiber officinale,1063866.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Zingiber'],['Zingiber officinale'],4,1,7.6447954177856445
4522,1965,-1,,,,0.0,MS1_match,OKIIWFXZWJTTLY-JTQLQIEISA-N,"InChI=1S/C10H18O5S/c1-16-6-4-2-3-5-10(15,9(13)14)7-8(11)12/h15H,2-7H2,1H3,(H,11,12)(H,13,14)/t10-/m0/s1",CSCCCCC[C@](O)(CC(=O)O)C(=O)O,C10H18O5S,pos_2MCH3CNNa,250.087494676,OKIIWFXZWJTTLY,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4523,1961,328,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Phenylethanoids,0.0,MS1_match,LIOOJQZRNLJKMU-HHMSBIESSA-N,"InChI=1S/C15H20O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,6,11-21H,5,7H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H20O8,pos_1_1proton1ammonium,328.1158176,LIOOJQZRNLJKMU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
4524,1958,306,Terpenoids,Steroids,Cardenolides,0.0,MS1_match,XPFIWTDYADXSKF-IDZWIBGJSA-N,"InChI=1S/C35H52O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,14-15,17-21,23-31,36,38,40-46H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O16,pos_2_2sodium,728.325535584,XPFIWTDYADXSKF,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,3,7.5
4525,1957,-1,,,,0.5161596,ISDB,XJGNXZWMUQOBJJ-MHORFTMASA-N,"InChI=1S/C18H29NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-6,8-9,15-18,20-21H,3,7,10-13H2,1-2H3/t15-,16+,17-,18-/m0/s1",CC[C@H](O)C[C@@H]1CCC[C@H](C[C@H](O)c2ccccc2)N1C,C18H29NO2,,291.219829168,XJGNXZWMUQOBJJ,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Sedum acre,387652.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Sedum'],['Sedum acre'],1,0,3.064638376235962
4526,1956,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4527,1956,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4528,1956,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
4529,1956,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
4530,1956,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4531,1956,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4532,1956,-1,,,,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_2MHNH3,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
4533,1956,-1,,,,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_2MHNH3,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
4534,1955,676,Terpenoids,Steroids,Cholestane steroids,0.5333305,ISDB,GQVCGTRDXSDAHC-DDUFMXSOSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26-,27+,28+,29-/m0/s1",CO[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Mallotus nudiflorus,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,3,7.63332200050354
4535,1955,676,Terpenoids,Steroids,Cholestane steroids,0.5333305,ISDB,GQVCGTRDXSDAHC-UHFFFAOYSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3",COC1C=C2C3CCC(C(C)C=CC(C)C(C)C)C3(C)CCC2C2(C)CCC(O)CC12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Trewia nudiflora,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,3,7.63332200050354
4536,1954,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_2MHNH3,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4537,1954,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_2MHNH3,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4538,1954,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PYMYPHUHKUWMLA-UOWFLXDJSA-N,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1",O=C[C@@H](O)[C@@H](O)[C@H](O)CO,C5H10O5,pos_2MHCH3CN,150.05282342,PYMYPHUHKUWMLA,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4539,1954,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,SRBFZHDQGSBBOR-SQOUGZDYSA-N,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m1/s1",O[C@H]1[C@H](O)[C@H](O)OC[C@H]1O,C5H10O5,pos_2MHCH3CN,150.05282342,SRBFZHDQGSBBOR,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4540,1952,-1,,,,0.5150477,ISDB,KAFSSZHADPCOBG-UHFFFAOYSA-N,"InChI=1S/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3",Cc1ccc2c(C)c(C)c(=O)oc2c1,C12H12O2,,188.083729624,KAFSSZHADPCOBG,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Trigonella foenum-graecum,1007994.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Trifolieae'],['Trigonella'],['Trigonella foenum-graecum'],4,0,6.060190916061401
4541,1951,19,Fatty acids,Sphingolipids,Sphingoid bases,0.74777323,ISDB,JDVDGNAHTZMMBI-UHFFFAOYSA-N,"InChI=1S/C21H36O3/c1-5-7-8-9-10-11-12-13-14-15-16-19-17(3)20(22)18(6-2)21(23-4)24-19/h5-16H2,1-4H3",CCCCCCCCCCCCc1oc(OC)c(CC)c(=O)c1C,C21H36O3,,336.266445012,JDVDGNAHTZMMBI,Polyketides,Cyclic polyketides,4-pyrone derivatives,Podolepis rugata,24091.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Gnaphalieae'],['Podolepis'],['Podolepis rugata'],4,0,6.991092920303345
4542,1948,-1,,,,0.2724634,ISDB,UTJGQZHPXQZMFT-IVAMEFHPSA-N,"InChI=1S/C30H52O4/c1-24(2)19-11-15-27(6)20(26(19,5)14-12-22(24)31)9-10-21-28(27,7)17-18-30(21,33)29(8)16-13-23(34-29)25(3,4)32/h19-23,31-33H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,26+,27-,28-,29+,30-/m1/s1",CC(C)(O)[C@@H]1CC[C@@](C)([C@@]2(O)CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]23C)O1,C30H52O4,,476.386560144,UTJGQZHPXQZMFT,Terpenoids,Triterpenoids,Dammarane and Protostane triterpenoids,Cleome africana,848416.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Cleomaceae'],['Unknown'],['Cleome'],['Cleome africana'],5,0,6.089853644371033
4543,1948,-1,,,,0.2724634,ISDB,UTJGQZHPXQZMFT-IVAMEFHPSA-N,"InChI=1S/C30H52O4/c1-24(2)19-11-15-27(6)20(26(19,5)14-12-22(24)31)9-10-21-28(27,7)17-18-30(21,33)29(8)16-13-23(34-29)25(3,4)32/h19-23,31-33H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,26+,27-,28-,29+,30-/m1/s1",CC(C)(O)[C@@H]1CC[C@@](C)([C@@]2(O)CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]23C)O1,C30H52O4,,476.386560144,UTJGQZHPXQZMFT,Terpenoids,Triterpenoids,Dammarane and Protostane triterpenoids,Cleome amblyocarpa,517004.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Cleomaceae'],['Unknown'],['Cleome'],['Cleome amblyocarpa'],5,0,6.089853644371033
4544,1945,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,LRLNKLFTNOIZNI-LYXBDTNHSA-N,"InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1",O=C(O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O,C12H14O8,pos_1_1proton1ammonium,286.068867408,LRLNKLFTNOIZNI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4545,1943,19,Fatty acids,Sphingolipids,Sphingoid bases,0.73188907,ISDB,JJTXQCMHUFFVOF-RIYZIHGNSA-N,"InChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+",CC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C,C18H30O,,262.22966558,JJTXQCMHUFFVOF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diacarnus spinipoculum,644861.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Poecilosclerida'],['Podospongiidae'],['Unknown'],['Diacarnus'],['Diacarnus spinipoculum'],2,0,4.927556276321411
4546,1940,227,Terpenoids,Phenolic acids (C6-C1),Thujopsane sesquiterpenoids,0.6049682,ISDB,MPIBOQKDJNGGSK-UHFFFAOYSA-N,"InChI=1S/C14H20O/c1-12(2)6-4-7-13(3)8-5-11(15)10-9-14(10,12)13/h5,8,10H,4,6-7,9H2,1-3H3",CC1(C)CCCC2(C)C=CC(=O)C3CC312,C14H20O,,204.15141526,MPIBOQKDJNGGSK,Terpenoids,Sesquiterpenoids,Thujopsane sesquiterpenoids,Rhododendron dauricum,226740.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ericaceae'],['Rhodoreae'],['Rhododendron'],['Rhododendron dauricum'],4,3,7.919872760772705
4547,1940,227,Terpenoids,Phenolic acids (C6-C1),Thujopsane sesquiterpenoids,0.6049682,ISDB,MPIBOQKDJNGGSK-BPNCWPANSA-N,"InChI=1S/C14H20O/c1-12(2)6-4-7-13(3)8-5-11(15)10-9-14(10,12)13/h5,8,10H,4,6-7,9H2,1-3H3/t10-,13-,14-/m0/s1",CC1(C)CCC[C@@]2(C)C=CC(=O)[C@@H]3C[C@]312,C14H20O,,204.15141526,MPIBOQKDJNGGSK,Terpenoids,Sesquiterpenoids,Thujopsane sesquiterpenoids,Asarum yakusimense,603729.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Aristolochiaceae'],['Unknown'],['Asarum'],['Asarum yakusimense'],4,3,7.919872760772705
4548,1940,227,Terpenoids,Phenolic acids (C6-C1),Thujopsane sesquiterpenoids,0.6049682,ISDB,MPIBOQKDJNGGSK-BPNCWPANSA-N,"InChI=1S/C14H20O/c1-12(2)6-4-7-13(3)8-5-11(15)10-9-14(10,12)13/h5,8,10H,4,6-7,9H2,1-3H3/t10-,13-,14-/m0/s1",CC1(C)CCC[C@@]2(C)C=CC(=O)[C@@H]3C[C@]312,C14H20O,,204.15141526,MPIBOQKDJNGGSK,Terpenoids,Sesquiterpenoids,Thujopsane sesquiterpenoids,Panax ginseng,524063.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Araliaceae'],['Unknown'],['Panax'],['Panax ginseng'],4,3,7.919872760772705
4549,1939,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,KZSNJWFQEVHDMF-BYPYZUCNSA-N,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",CC(C)[C@H](N)C(=O)O,C5H11NO2,pos_2MH,117.078978592,KZSNJWFQEVHDMF,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,2,8.0
4550,1938,71,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,LRLNKLFTNOIZNI-LYXBDTNHSA-N,"InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1",O=C(O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O,C12H14O8,pos_1_1proton2acetonitrile,286.068867408,LRLNKLFTNOIZNI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4551,1936,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4552,1936,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4553,1936,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4554,1936,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4555,1936,-1,,,,0.0,MS1_match,WSHSQJSPOLYHLM-YMILTQATSA-N,"InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC2,C16H20O9,pos_1_1sodium,356.1107322199999,WSHSQJSPOLYHLM,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4556,1936,-1,,,,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1sodium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
4557,1936,-1,,,,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1sodium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
4558,1935,-1,,,,0.0,MS1_match,NJMGRJLQRLFQQX-HYXAFXHYSA-N,"InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-",CC(C)/C(=C/C(=O)O)C(=O)O,C7H10O4,pos_1_1proton2acetonitrile,158.0579088,NJMGRJLQRLFQQX,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4559,1935,-1,,,,0.0,MS1_match,FWXUQGTVECLNCB-OKDYQEHCSA-N,"InChI=1S/C35H54O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-37,39-44H,3-10,12-16H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1",CC1O[C@H](O)CC(O)[C@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(CO)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)[C@@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,FWXUQGTVECLNCB,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
4560,1935,-1,,,,0.0,MS1_match,OFSZOCPGPLMCBG-LMYCLZAKSA-N,"InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27+,28-,29-,30+,31+,32+,33-,34-,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,OFSZOCPGPLMCBG,Terpenoids,Steroids,Cardenolides,Erysimum leptophyllum,3933187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum leptophyllum'],6,0,6.0
4561,1935,-1,,,,0.0,MS1_match,OFSZOCPGPLMCBG-GIBCJTLPSA-N,"InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,OFSZOCPGPLMCBG,Terpenoids,Steroids,Cardenolides,Erysimum pulchellum,3933312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum pulchellum'],6,0,6.0
4562,1935,-1,,,,0.0,MS1_match,OFSZOCPGPLMCBG-GIBCJTLPSA-N,"InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,OFSZOCPGPLMCBG,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,0,6.0
4563,1935,-1,,,,0.0,MS1_match,OFSZOCPGPLMCBG-GIBCJTLPSA-N,"InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,OFSZOCPGPLMCBG,Terpenoids,Steroids,Cardenolides,Erysimum crepidifolium,3933233.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum crepidifolium'],6,0,6.0
4564,1935,-1,,,,0.0,MS1_match,OFSZOCPGPLMCBG-GIBCJTLPSA-N,"InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,OFSZOCPGPLMCBG,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,0,6.0
4565,1935,-1,,,,0.0,MS1_match,OFSZOCPGPLMCBG-GIBCJTLPSA-N,"InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,OFSZOCPGPLMCBG,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
4566,1935,-1,,,,0.0,MS1_match,GRCYPVCUUUYXBK-UWDRNDSISA-N,"InChI=1S/C35H54O14/c1-16-29(49-31-27(41)25(39)24(38)22(14-36)48-31)26(40)28(42)30(46-16)47-18-4-8-32(2)20-5-9-33(3)19(17-12-23(37)45-15-17)7-11-35(33,44)21(20)6-10-34(32,43)13-18/h12,16,18-22,24-31,36,38-44H,4-11,13-15H2,1-3H3/t16-,18-,19+,20-,21+,22+,24+,25-,26-,27+,28+,29-,30+,31-,32+,33+,34-,35-/m0/s1",C[C@@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,GRCYPVCUUUYXBK,Terpenoids,Steroids,Cardenolides,Erysimum repandum,629479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum repandum'],6,0,6.0
4567,1935,-1,,,,0.0,MS1_match,GRCYPVCUUUYXBK-LASIUSNFSA-N,"InChI=1S/C35H54O14/c1-16-29(49-31-27(41)25(39)24(38)22(14-36)48-31)26(40)28(42)30(46-16)47-18-4-8-32(2)20-5-9-33(3)19(17-12-23(37)45-15-17)7-11-35(33,44)21(20)6-10-34(32,43)13-18/h12,16,18-22,24-31,36,38-44H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H54O14,pos_3_2proton1sodium,698.351356408,GRCYPVCUUUYXBK,Terpenoids,Steroids,Cardenolides,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,0,6.0
4568,1932,-1,,,,0.20668532,ISDB,,,,,,,NOVZJYYJYIFXJC,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.8267412781715393
4569,1931,-1,,,,0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1sodium,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0
4570,1930,-1,,,,0.0,MS1_match,ZMPGJEYFRZCHQC-UHFFFAOYSA-N,"InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1",C[N+](C)(C)CCOC(=O)c1cccnc1,C11H17N2O2+,pos_2MHCH3CN,209.12845420409,ZMPGJEYFRZCHQC,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4571,1930,-1,,,,0.0,MS1_match,YYIUHLPAZILPSG-SMILAEQMSA-N,"InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/t8-,9?,10-/m0/s1",CC(=O)O[C@H]1CCN2C[C@@H](N)CCC12,C10H18N2O2,pos_2MCH3CNNa,198.136827816,YYIUHLPAZILPSG,Alkaloids,Lysine alkaloids,Indolizidine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4572,1930,-1,,,,0.0,MS1_match,XXFACTAYGKKOQB-ZETCQYMHSA-N,"InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m0/s1",C[C@H](CO)CCNc1nc[nH]c2ncnc1-2,C10H15N5O,pos_2MHNH3,221.1276601,XXFACTAYGKKOQB,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4573,1930,-1,,,,0.0,MS1_match,XXFACTAYGKKOQB-SSDOTTSWSA-N,"InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m1/s1",C[C@@H](CO)CCNc1nc[nH]c2ncnc1-2,C10H15N5O,pos_2MHNH3,221.1276601,XXFACTAYGKKOQB,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4574,1929,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,QDZNKMGEHAHOTA-UHFFFAOYSA-N,"InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)",CSCCCCCCC(=O)C(=O)O,C9H16O3S,pos_1_1proton1methanol,204.082015372,QDZNKMGEHAHOTA,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4575,1929,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,GRUGZHAOXOPASC-UHFFFAOYSA-N,"InChI=1S/C7H12O3S/c1-11-5-3-2-4-6(8)7(9)10/h2-5H2,1H3,(H,9,10)",CSCCCCC(=O)C(=O)O,C7H12O3S,pos_1_1proton1isopropanol,176.050715244,GRUGZHAOXOPASC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4576,1927,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.81990755,ISDB,GSTBDLJYXUQTFK-FXZGYOIDSA-N,"InChI=1S/C32H38O20/c1-9-19(38)28(51-30-24(43)20(39)15(37)7-46-30)26(45)31(48-9)47-8-17-21(40)23(42)25(44)32(50-17)52-29-22(41)18-14(36)5-11(33)6-16(18)49-27(29)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,28,30-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21-,23-,24+,25+,26+,28+,30-,31+,32-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,C32H38O20,,742.195643616,GSTBDLJYXUQTFK,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Astragalus galegiformis,530209.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Galegeae'],['Astragalus'],['Astragalus malacophyllus'],4,3,8.779630184173584
4577,1927,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.81990755,ISDB,GSTBDLJYXUQTFK-FODKTCEYSA-N,"InChI=1S/C32H38O20/c1-9-19(38)28(51-30-24(43)20(39)15(37)7-46-30)26(45)31(48-9)47-8-17-21(40)23(42)25(44)32(50-17)52-29-22(41)18-14(36)5-11(33)6-16(18)49-27(29)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,28,30-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23-,24+,25+,26+,28+,30-,31+,32-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,C32H38O20,,742.1956436160001,GSTBDLJYXUQTFK,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Camellia japonica,1058514.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Theaceae'],['Unknown'],['Camellia'],['Camellia japonica'],4,3,8.779630184173584
4578,1925,-1,,,,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea purpurea,87526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea purpurea'],1,0,2.4963371753692627
4579,1925,-1,,,,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sintenense,5478628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sintenense'],1,0,2.4963371753692627
4580,1925,-1,,,,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,0,2.4963371753692627
4581,1925,-1,,,,0.3740843,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,0,2.4963371753692627
4582,1925,-1,,,,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper peepuloides,6031282.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper peepuloides'],1,0,2.4963371753692627
4583,1925,-1,,,,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,0,2.4963371753692627
4584,1925,-1,,,,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Leucocyclus formosus,616330.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Leucocyclus'],['Leucocyclus formosus'],1,0,2.4963371753692627
4585,1925,-1,,,,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper formosum,6030745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper formosum'],1,0,2.4963371753692627
4586,1925,-1,,,,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Anacyclus pyrethrum,531427.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Anacyclus'],['Anacyclus pyrethrum'],1,0,2.4963371753692627
4587,1925,-1,,,,0.3740843,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,0,2.4963371753692627
4588,1925,-1,,,,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,2.4963371753692627
4589,1925,-1,,,,0.3740843,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,0,2.4963371753692627
4590,1925,-1,,,,0.3740843,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea angustifolia,618371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea angustifolia'],1,0,2.4963371753692627
4591,1925,-1,,,,0.3740843,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea pallida,608924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea pallida'],1,0,2.4963371753692627
4592,1923,-1,,,,0.0,MS1_match,MQBQGJJLRUWJMZ-URRCMRDSSA-N,"InChI=1S/C16H20O10/c1-24-9-5-7(4-8(18)12(9)20)2-3-11(19)26-16-15(23)14(22)13(21)10(6-17)25-16/h2-5,10,13-18,20-23H,6H2,1H3/b3-2+/t10-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O,C16H20O10,pos_1_1proton1ethylamine,372.10564684,MQBQGJJLRUWJMZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4593,1920,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4594,1920,-1,,,,0.0,MS1_match,BITHHVVYSMSWAG-MDZDMXLPSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+",CCCCCCCC/C=C/CCCCCCCCCC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,BITHHVVYSMSWAG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4595,1920,-1,,,,0.0,MS1_match,BITHHVVYSMSWAG-MDZDMXLPSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+",CCCCCCCC/C=C/CCCCCCCCCC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,BITHHVVYSMSWAG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4596,1920,-1,,,,0.0,MS1_match,FIKTURVKRGQNQD-UHFFFAOYSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCC=CC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,FIKTURVKRGQNQD,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4597,1920,-1,,,,0.0,MS1_match,FIKTURVKRGQNQD-UHFFFAOYSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCC=CC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,FIKTURVKRGQNQD,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4598,1920,-1,,,,0.0,MS1_match,FIKTURVKRGQNQD-UHFFFAOYSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCC=CC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,FIKTURVKRGQNQD,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4599,1920,-1,,,,0.0,MS1_match,MLYHCZZKHHLZSJ-PQZOIKATSA-N,"InChI=1S/C18H34O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-2,5,7,19-20H,3-4,6,8-18H2/b2-1-,7-5-",OCCCCC/C=C\C/C=C\CCCCCCCCO,C18H34O2,pos_1_1proton1ethylamine,282.255880328,MLYHCZZKHHLZSJ,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4600,1920,-1,,,,0.0,MS1_match,LKOVPWSSZFDYPG-UHFFFAOYSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCC=CC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,LKOVPWSSZFDYPG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4601,1920,-1,,,,0.0,MS1_match,BDLLSHRIFPDGQB-AATRIKPKSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+",CCCC/C=C/CCCCCCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,BDLLSHRIFPDGQB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4602,1920,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
4603,1920,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4604,1920,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4605,1920,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
4606,1920,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
4607,1920,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
4608,1920,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
4609,1920,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4610,1920,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4611,1920,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
4612,1920,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
4613,1920,-1,,,,0.0,MS1_match,BITHHVVYSMSWAG-KTKRTIGZSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,BITHHVVYSMSWAG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Pringlea antiscorbutica,224037.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thelypodieae'],['Pringlea'],['Pringlea antiscorbutica'],6,0,6.0
4614,1920,-1,,,,0.0,MS1_match,LUUFSCNUZAYHAT-UHFFFAOYSA-N,"InChI=1S/C18H38O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h19-20H,1-18H2",OCCCCCCCCCCCCCCCCCCO,C18H38O2,pos_1_1proton1acetonitrile,286.287180456,LUUFSCNUZAYHAT,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4615,1919,393,Fatty acids,Fatty Acids and Conjugates,Oxygenated hydrocarbons,0.0,MS1_match,QQZOPKMRPOGIEB-UHFFFAOYSA-N,"InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3",CCCCC(C)=O,C6H12O,pos_1_1proton1acetonitrile,100.088815004,QQZOPKMRPOGIEB,Fatty acids,Fatty acyls,Oxygenated hydrocarbons,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4616,1919,393,Fatty acids,Fatty Acids and Conjugates,Oxygenated hydrocarbons,0.0,MS1_match,QQZOPKMRPOGIEB-UHFFFAOYSA-N,"InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3",CCCCC(C)=O,C6H12O,pos_1_1proton1acetonitrile,100.088815004,QQZOPKMRPOGIEB,Fatty acids,Fatty acyls,Oxygenated hydrocarbons,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4617,1919,393,Fatty acids,Fatty Acids and Conjugates,Oxygenated hydrocarbons,0.0,MS1_match,QQZOPKMRPOGIEB-UHFFFAOYSA-N,"InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3",CCCCC(C)=O,C6H12O,pos_1_1proton1acetonitrile,100.088815004,QQZOPKMRPOGIEB,Fatty acids,Fatty acyls,Oxygenated hydrocarbons,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
4618,1918,-1,,,,0.6473237,ISDB,,,,,,,AOMUHOFOVNGZAN,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.589294910430908
4619,1916,41,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CWNIQCOMWQROPA-RMPJHFDMSA-N,"InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16-/m1/s1",OC[C@H]1O[C@H](S/C(Cc2c[nH]c3ccccc23)=N\O)[C@H](O)[C@@H](O)[C@@H]1O,C16H20N2O6S,pos_1_1proton2acetonitrile,368.10420736,CWNIQCOMWQROPA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4620,1915,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FDGQSTZJBFJUBT-UHFFFAOYSA-N,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",Oc1ncnc2[nH]cnc12,C5H4N4O,pos_1_1proton,136.038510748,FDGQSTZJBFJUBT,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4621,1909,71,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,LRLNKLFTNOIZNI-LYXBDTNHSA-N,"InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1",O=C(O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O,C12H14O8,pos_1_1proton2acetonitrile,286.068867408,LRLNKLFTNOIZNI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4622,1905,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,TWVKGYNQQAUNRN-ACZMJKKPSA-N,"InChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-6(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-,7-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)O,C9H18N2O4,pos_1_1proton,218.126657056,TWVKGYNQQAUNRN,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
4623,1905,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,FELJDCNGZFDUNR-WDSKDSINSA-N,"InChI=1S/C8H14N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1",C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O,C8H14N2O3,pos_1_1proton1methanol,186.100442308,FELJDCNGZFDUNR,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
4624,1903,-1,,,,0.0,MS1_match,MQZIGYBFDRPAKN-UWFIBFSHSA-N,"InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O,C40H52O4,pos_2_2proton,596.386560144,MQZIGYBFDRPAKN,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4625,1901,-1,,,,0.0,MS1_match,VVOAZFWZEDHOOU-UHFFFAOYSA-N,"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,C18H18O2,pos_2MMg,266.130679816,VVOAZFWZEDHOOU,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4626,1901,-1,,,,0.0,MS1_match,JCBRWHGFOXGWGX-ULFQOSQLSA-N,"InChI=1S/C10H15NO6/c11-3-1-2-4-16-10-9(15)8(14)7(13)6(5-12)17-10/h1-2,6-10,12-15H,4-5H2/b2-1-/t6-,7-,8+,9-,10-/m1/s1",N#C/C=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C10H15NO6,pos_1_1proton1methanol,245.0899372,JCBRWHGFOXGWGX,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0
4627,1900,29,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.5774257,ISDB,HEQMDGOBDIGJOC-XMMPIXPASA-N,"InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1",CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C25H52NO7P,,509.348139634,HEQMDGOBDIGJOC,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,3,7.8097028732299805
4628,1900,29,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.5774257,ISDB,HEQMDGOBDIGJOC-XMMPIXPASA-N,"InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1",CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,C25H52NO7P,,509.348139634,HEQMDGOBDIGJOC,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,3,7.8097028732299805
4629,1897,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,MTCFGRXMJLQNBG-REOHCLBHSA-N,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",N[C@@H](CO)C(=O)O,C3H7NO3,pos_1_1proton1acetonitrile,105.042593084,MTCFGRXMJLQNBG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5
4630,1896,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,LNIQZRIHAMVRJA-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3",COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1,C16H12O4,pos_1_1proton1dmso,268.073558864,LNIQZRIHAMVRJA,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4631,1895,253,Shikimates and Phenylpropanoids,Lignans,Neolignans,0.0,MS1_match,NVVRMRVCLWOKDH-UHFFFAOYSA-N,"InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3",COc1cc(C(O)C(CO)Oc2c(OC)cc(C(O)C(O)CO)cc2OC)ccc1O,C21H28O10,pos_1_1sodium1acetonitrile,440.1682470959999,NVVRMRVCLWOKDH,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4632,1894,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.0,MS1_match,NPFVOOAXDOBMCE-PLNGDYQASA-N,"InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-",CC/C=C\CCOC(C)=O,C8H14O2,pos_1_1proton1ammonium,142.099379688,NPFVOOAXDOBMCE,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4633,1889,-1,,,,0.0,MS1_match,OHKOGUYZJXTSFX-KZFFXBSXSA-N,"InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,C15H16N2O6S2,pos_1_1proton1methanol,384.0449782319999,OHKOGUYZJXTSFX,Amino acids and Peptides,β-lactams,Penicillins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4634,1887,171,Amino acids and Peptides,Apocarotenoids,Apocarotenoids (β-),0.0,MS1_match,GHOKWGTUZJEAQD-UHFFFAOYSA-N,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)",CC(C)(CO)C(O)C(=O)NCCC(=O)O,C9H17NO5,pos_2MFe,219.110672644,GHOKWGTUZJEAQD,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4635,1886,677,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.5182143,ISDB,ZOKXIFXOULCJPE-SAUXFKQKSA-N,"InChI=1S/C13H23NO2/c1-5-7-8-11(4)13(16)14-12(9-15)10(3)6-2/h5,7-8,10,12,15H,6,9H2,1-4H3,(H,14,16)/b7-5+,11-8+/t10-,12-/m0/s1",C/C=C/C=C(\C)C(=O)N[C@@H](CO)[C@@H](C)CC,C13H23NO2,,225.172878976,ZOKXIFXOULCJPE,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Acremonium furcatum,871254.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Hypocreales'],['Bionectriaceae'],['Unknown'],['Acremonium'],['Acremonium furcatum'],1,3,4.572857141494751
4636,1885,-1,,,,0.3403642,ISDB,MWEPRWWNHJVNMU-KNWYRSANSA-N,"InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23(28)25(6)17-22(27)16-24(25,4)5/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,25-/m0/s1",C/C(C=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C,C25H34O3,,382.250794948,MWEPRWWNHJVNMU,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,5.361456751823425
4637,1884,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
4638,1884,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,1,6.5
4639,1884,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
4640,1884,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,DUDGAPSRYCQPBG-UHFFFAOYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)",COc1cc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
4641,1884,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4642,1884,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
4643,1884,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4644,1884,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1sodium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4645,1884,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1sodium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4646,1884,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,UKFVKXGKUQLPDS-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(6-11(23-2)14(10)20)3-4-13(19)24-15(21)9(16)7-12(17)18/h3-6,9,16,20H,7H2,1-2H3,(H,17,18)/b4-3+",COc1cc(/C=C/C(=O)OC(=O)C(O)CC(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,UKFVKXGKUQLPDS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4647,1884,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4648,1884,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4649,1884,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1sodium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4650,1884,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1sodium,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
4651,1884,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,SVOZVFTXNDIEBH-NWALNABHSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1OC(=O)[C@@H](O)CC(=O)O,C15H16O9,pos_1_1sodium,340.079432092,SVOZVFTXNDIEBH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4652,1883,-1,,,,0.0,MS1_match,VOXZDWNPVJITMN-WKUFJEKOSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O,C18H24O2,pos_2MMg,272.177630008,VOXZDWNPVJITMN,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4653,1882,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
4654,1882,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
4655,1882,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4656,1882,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4657,1882,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
4658,1882,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
4659,1882,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
4660,1882,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4661,1882,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
4662,1882,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
4663,1882,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4664,1882,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
4665,1881,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.65704566,ISDB,WQGWDDDVZFFDIG-UHFFFAOYSA-N,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",Oc1cccc(O)c1O,C6H6O3,,126.031694052,WQGWDDDVZFFDIG,Shikimates and Phenylpropanoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,9.128182649612427
4666,1880,-1,,,,0.0,MS1_match,JLIDBLDQVAYHNE-YKALOCIXSA-N,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O,C15H20O4,pos_1_1proton1ethylamine,264.13615912,JLIDBLDQVAYHNE,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4667,1879,13,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,SGRIYIPZNBGXKS-IWUHLYOSSA-N,"InChI=1S/C20H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h9-10,14-17,19H,8,11-13,18H2,1-3H3,(H,21,22)/b10-9?,15-14+,17-16+",CC#CC#CCC=CCCC/C=C/C=C/C(=O)NCC(C)C,C20H27NO,pos_1_minus1proton1calcium,297.209264484,SGRIYIPZNBGXKS,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
4668,1878,965,Fatty acids,Octadecanoids,Isoprostanes,0.4403442,ISDB,KLFMLBSZQZVKDC-JMJILCHISA-N,"InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+/t16-/m0/s1",CC[C@H](O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O,C18H28O4,,308.198759376,KLFMLBSZQZVKDC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,8.261376857757568
4669,1877,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
4670,1877,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
4671,1877,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4672,1877,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
4673,1877,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
4674,1877,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
4675,1877,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,3,7.5
4676,1877,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
4677,1877,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
4678,1877,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4679,1877,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,KKEYFWRCBNTPAC-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccc(C(=O)O)cc1,C8H6O4,pos_1_1proton1methanol,166.026608672,KKEYFWRCBNTPAC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4680,1877,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,XNGIFLGASWRNHJ-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccccc1C(=O)O,C8H6O4,pos_1_1proton1methanol,166.026608672,XNGIFLGASWRNHJ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4681,1877,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,VDVJGIYXDVPQLP-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)",O=C(O)c1ccc2c(c1)OCO2,C8H6O4,pos_1_1proton1methanol,166.026608672,VDVJGIYXDVPQLP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
4682,1876,45,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_2MHCH3CN,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4683,1874,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.0,MS1_match,OYKAXBUWOIRLGF-VMBRNALUSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+",CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)O,C18H28O3,pos_1_1proton1ethylamine,292.203844756,OYKAXBUWOIRLGF,Fatty acids,Fatty acyls,Fatty ethers,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
4684,1872,757,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.4762127,ISDB,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,9.404850840568542
4685,1872,757,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.4762127,ISDB,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,9.404850840568542
4686,1872,757,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.4762127,ISDB,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,9.404850840568542
4687,1872,757,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.4762127,ISDB,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,9.404850840568542
4688,1872,757,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.4762127,ISDB,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,9.404850840568542
4689,1872,757,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.4762127,ISDB,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,9.404850840568542
4690,1871,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5
4691,1871,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
4692,1871,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
4693,1871,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4694,1871,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5
4695,1871,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4696,1871,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
4697,1871,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
4698,1870,654,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Purine nucleos(t)ides,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1ammonium,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0
4699,1870,654,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Purine nucleos(t)ides,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1ammonium,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
4700,1870,654,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Purine nucleos(t)ides,0.0,MS1_match,QVPHNABUSKBIMG-QLCVYAKKSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1ammonium,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,2,7.0
4701,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-BWALXXMCSA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25+/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1",CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.648648048,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Juglans mandshurica,70093.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fagales'],['Juglandaceae'],['Unknown'],['Juglans'],['Juglans mandshurica'],4,0,4.822195589542389
4702,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-YDZHOCLMSA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25-/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1",CCCCCCCCC/C=C\CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.6486480479999,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Euphorbia nicaeensis,181008.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Euphorbieae'],['Euphorbia'],['Euphorbia nicaeensis'],4,0,4.822195589542389
4703,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-BWALXXMCSA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25+/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1",CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.648648048,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,4.822195589542389
4704,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-YDZHOCLMSA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25-/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1",CCCCCCCCC/C=C\CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.6486480479999,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Craibiodendron yunnanense,369596.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ericaceae'],['Lyonieae'],['Craibiodendron'],['Craibiodendron yunnanense'],4,0,4.822195589542389
4705,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-DGJSVMKESA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25-/t37-,38+,39+,40+,41-,42-,43-,44+,46+/m0/s1",CCCCCCCCC/C=C\CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.648648048,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Euphorbia peplis,587391.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Euphorbieae'],['Euphorbia'],['Euphorbia peplis'],4,0,4.822195589542389
4706,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-DGJSVMKESA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25-/t37-,38+,39+,40+,41-,42-,43-,44+,46+/m0/s1",CCCCCCCCC/C=C\CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.648648048,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Euphorbia peplus,871281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Euphorbieae'],['Euphorbia'],['Euphorbia peplus'],4,0,4.822195589542389
4707,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-YDZHOCLMSA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25-/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1",CCCCCCCCC/C=C\CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.6486480479999,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Ocimum tenuiflorum,782204.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Ocimeae'],['Ocimum'],['Ocimum tenuiflorum'],4,0,4.822195589542389
4708,1866,-1,,,,0.2055489,ISDB,UPNWIBPHYOJXOA-BWALXXMCSA-N,"InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-44,46,48-54H,3-24,26,28-36H2,1-2H3,(H,47,55)/b27-25+/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1",CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC,C46H89NO10,,815.648648048,UPNWIBPHYOJXOA,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Rhaponticum chinense,27810.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Klaseopsis'],['Klaseopsis chinensis'],4,0,4.822195589542389
4709,1865,327,Fatty acids,Sphingolipids,Sphingoid bases,0.26896873,ISDB,YDKRGMXLBRWZJR-KTKRTIGZSA-N,"InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h9-10,24H,2-8,11-21H2,1H3,(H,23,25)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCO,C22H43NO2,,353.329379616,YDKRGMXLBRWZJR,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,2.575874924659729
4710,1864,346,,,,0.45532227,ISDB,,,,,,,JEOZLTJHDSKQIT,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.8212890625
4711,1862,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,MTCFGRXMJLQNBG-REOHCLBHSA-N,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",N[C@@H](CO)C(=O)O,C3H7NO3,pos_1_1proton1acetonitrile,105.042593084,MTCFGRXMJLQNBG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5
4712,1858,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.7076272,ISDB,PDIGSOAOQOXRDU-WJPZTBRDSA-N,"InChI=1S/C28H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h6-7,9-10,12-13,15-16,18-19,27,30H,5,8,11,14,17,20-26H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-/t27-/m1/s1",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C28H48NO7P,,541.316839506,PDIGSOAOQOXRDU,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Homo sapiens,770315.0,['Eukaryota'],['Metazoa'],['Chordata'],['Mammalia'],['Primates'],['Hominidae'],['Unknown'],['Homo'],['Homo sapiens'],2,3,6.330508708953857
4713,1856,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_1_minus1proton2sodium,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,3,7.5
4714,1856,157,Shikimates and Phenylpropanoids,Flavonoids,Gibberellins,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_1_minus1proton2sodium,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
4715,1855,-1,,,,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1proton1ethylamine,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4716,1855,-1,,,,0.0,MS1_match,KIHBGTRZFAVZRV-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",CCCCCCCCCCCCCCCCC(O)C(=O)O,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,KIHBGTRZFAVZRV,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4717,1855,-1,,,,0.0,MS1_match,VLHZUYUOEGBBJB-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)",O=C(O)CCCCCCCCCCCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,VLHZUYUOEGBBJB,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4718,1855,-1,,,,0.0,MS1_match,HDMPRVPFPXXMCE-VGLFAYCPSA-N,"InChI=1S/C18H36O3/c19-16-12-8-4-1-2-6-10-14-18(21)15-11-7-3-5-9-13-17-20/h2,6,18-21H,1,3-5,7-17H2/b6-2-/t18-/m1/s1",OCCCCC/C=C\CC[C@@H](O)CCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,HDMPRVPFPXXMCE,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4719,1851,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,KZSNJWFQEVHDMF-BYPYZUCNSA-N,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",CC(C)[C@H](N)C(=O)O,C5H11NO2,pos_2MH,117.078978592,KZSNJWFQEVHDMF,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,2,8.0
4720,1848,409,Alkaloids,Ornithine alkaloids,Polyamines,0.7810197,ISDB,ATHGHQPFGPMSJY-UHFFFAOYSA-N,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",NCCCCNCCCN,C7H19N3,,145.15789760799998,ATHGHQPFGPMSJY,Alkaloids,Ornithine alkaloids,Polyamines,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,3,9.624078750610352
4721,1848,409,Alkaloids,Ornithine alkaloids,Polyamines,0.7810197,ISDB,ATHGHQPFGPMSJY-UHFFFAOYSA-N,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",NCCCCNCCCN,C7H19N3,,145.15789760799998,ATHGHQPFGPMSJY,Alkaloids,Ornithine alkaloids,Polyamines,Galleria mellonella,952256.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Pyralidae'],['Unknown'],['Galleria'],['Galleria mellonella'],5,3,9.624078750610352
4722,1847,-1,,,,0.0,MS1_match,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,pos_1_1proton1ammonium,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4723,1847,-1,,,,0.0,MS1_match,HXYVTAGFYLMHSO-UHFFFAOYSA-N,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)",CCCCCCCCCCCCCCCC(=O)NCCO,C18H37NO2,pos_1_1proton1acetonitrile,299.282429424,HXYVTAGFYLMHSO,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4724,1847,-1,,,,0.0,MS1_match,GJBXIPOYHVMPQJ-UHFFFAOYSA-N,"InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2",OCCCCCCCCCCCCCCCCO,C16H34O2,pos_1_1proton2acetonitrile,258.255880328,GJBXIPOYHVMPQJ,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4725,1847,-1,,,,0.0,MS1_match,FNAZRRHPUDJQCJ-UHFFFAOYSA-N,"InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3",CCCCCCCCCCCCCCCCCCCCC,C21H44,pos_1_minus1proton2sodium,296.344301408,FNAZRRHPUDJQCJ,Fatty acids,Fatty acyls,Hydrocarbons,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
4726,1847,-1,,,,0.0,MS1_match,FNAZRRHPUDJQCJ-UHFFFAOYSA-N,"InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3",CCCCCCCCCCCCCCCCCCCCC,C21H44,pos_1_minus1proton2sodium,296.344301408,FNAZRRHPUDJQCJ,Fatty acids,Fatty acyls,Hydrocarbons,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
4727,1847,-1,,,,0.0,MS1_match,FNAZRRHPUDJQCJ-UHFFFAOYSA-N,"InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3",CCCCCCCCCCCCCCCCCCCCC,C21H44,pos_1_minus1proton2sodium,296.344301408,FNAZRRHPUDJQCJ,Fatty acids,Fatty acyls,Hydrocarbons,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4728,1846,-1,,,,0.36308083,ISDB,,,,,,,LGIKFBYSSJHCQR,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.452323317527771
4729,1843,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.47947323,ISDB,GVSGSHGXUXLQNS-UHFFFAOYSA-N,"InChI=1S/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H",O=Cc1cc(O)c(O)c(Br)c1,C7H5BrO3,,215.94220612,GVSGSHGXUXLQNS,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rhodomela confervoides,855466.0,['Eukaryota'],['Archaeplastida'],['Rhodophyta'],['Florideophycidae'],['Unknown'],['Unknown'],['Unknown'],['Rhodomela'],['Rhodomela confervoides'],2,1,4.417892932891846
4730,1843,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.47947323,ISDB,GVSGSHGXUXLQNS-UHFFFAOYSA-N,"InChI=1S/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H",O=Cc1cc(O)c(O)c(Br)c1,C7H5BrO3,,215.94220612,GVSGSHGXUXLQNS,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Polysiphonia lanosa,359042.0,['Eukaryota'],['Archaeplastida'],['Rhodophyta'],['Florideophycidae'],['Unknown'],['Unknown'],['Unknown'],['Vertebrata'],['Vertebrata lanosa'],2,1,4.417892932891846
4731,1843,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.47947323,ISDB,GVSGSHGXUXLQNS-UHFFFAOYSA-N,"InChI=1S/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H",O=Cc1cc(O)c(O)c(Br)c1,C7H5BrO3,,215.94220612,GVSGSHGXUXLQNS,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Polysiphonia stricta,670250.0,['Eukaryota'],['Archaeplastida'],['Rhodophyta'],['Florideophycidae'],['Unknown'],['Unknown'],['Unknown'],['Polysiphonia'],['Polysiphonia stricta'],2,1,4.417892932891846
4732,1843,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.47947323,ISDB,GVSGSHGXUXLQNS-UHFFFAOYSA-N,"InChI=1S/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H",O=Cc1cc(O)c(O)c(Br)c1,C7H5BrO3,,215.94220612,GVSGSHGXUXLQNS,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Polysiphonia urceolata,795169.0,['Eukaryota'],['Archaeplastida'],['Rhodophyta'],['Florideophycidae'],['Unknown'],['Unknown'],['Unknown'],['Polysiphonia'],['Polysiphonia urceolata'],2,1,4.417892932891846
4733,1843,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.47947323,ISDB,GVSGSHGXUXLQNS-UHFFFAOYSA-N,"InChI=1S/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H",O=Cc1cc(O)c(O)c(Br)c1,C7H5BrO3,,215.94220612,GVSGSHGXUXLQNS,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Polysiphonia morrowii,723100.0,['Eukaryota'],['Archaeplastida'],['Rhodophyta'],['Florideophycidae'],['Unknown'],['Unknown'],['Unknown'],['Polysiphonia'],['Polysiphonia morrowii'],2,1,4.417892932891846
4734,1842,327,Fatty acids,Sphingolipids,Sphingoid bases,0.38979355,ISDB,LNSIIDDYOVTXHK-KHHDSSOXSA-N,"InChI=1S/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18+/m0/s1",CCC[C@@H](O)CCCC[C@H]1CCC[C@H]2N[C@@H](C)[C@H](O)C[C@@H]12,C18H35NO2,,297.26677936,LNSIIDDYOVTXHK,Fatty acids,Sphingolipids,Sphingoid bases,Didemnum,872818.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Didemnidae'],['Unknown'],['Didemnum'],['Unknown'],2,3,5.059174180030823
4735,1837,208,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.26231867,ISDB,,,,,,,WWQIDHMOMSNGCJ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.0492746829986572
4736,1834,-1,,,,0.7013003,ISDB,,,,,,,XBGIMYLOTRDXPK,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.805201292037964
4737,1833,246,Amino acids and Peptides,Small peptides,Fatty alcohols,0.6559516,ISDB,RDIKFPRVLJLMER-UHFFFAOYSA-N,"InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)",CC(C)CC(NC(=O)C(C)N)C(=O)O,C9H18N2O3,,202.131742436,RDIKFPRVLJLMER,Amino acids and Peptides,Small peptides,Dipeptides,Panax ginseng,524063.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Araliaceae'],['Unknown'],['Panax'],['Panax ginseng'],4,2,7.623806476593018
4738,1833,246,Amino acids and Peptides,Small peptides,Fatty alcohols,0.6559516,ISDB,RDIKFPRVLJLMER-BQBZGAKWSA-N,"InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1",CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O,C9H18N2O3,,202.131742436,RDIKFPRVLJLMER,Amino acids and Peptides,Small peptides,Dipeptides,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,2,7.623806476593018
4739,1832,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.22147791,ISDB,JYBXDWXPXSTXCT-UHFFFAOYSA-N,"InChI=1S/C20H20Cl2O6/c1-6-8(2)13-16(22)17(24)10(4)18(25)19(13)28-12-7-11(23)15(21)9(3)14(12)20(26)27-5/h6-7,23-25H,1-5H3",CC=C(C)c1c(Cl)c(O)c(C)c(O)c1Oc1cc(O)c(Cl)c(C)c1C(=O)OC,C20H20Cl2O6,,426.06369372,JYBXDWXPXSTXCT,Polyketides,Diphenyl ethers (DPEs),Fungal DPEs,Aspergillus unguis,339237.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Aspergillus'],['Aspergillus unguis'],1,0,1.8859116435050964
4740,1830,46,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4741,1830,46,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4742,1830,46,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
4743,1830,46,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,AUHZEENZYGFFBQ-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3",Cc1cc(C)cc(C)c1,C9H12,pos_1_1proton1ammonium,120.093900384,AUHZEENZYGFFBQ,,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
4744,1827,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.7934126,ISDB,SYFFHZSTXDTJOS-OQNXJHIZSA-N,"InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(50-9)48-7-16-20(39)24(43)27(46)32(52-16)49-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(34)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33?/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3OC(Oc4c(-c5ccc(O)c(O)c5)oc5cc(O)cc(O)c5c4=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O21,,772.2062083,SYFFHZSTXDTJOS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capparis spinosa,97170.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Capparaceae'],['Unknown'],['Capparis'],['Capparis spinosa'],5,3,9.67365050315857
4745,1826,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.56518734,ISDB,LDQHURFLDDRWGZ-UHFFFAOYSA-N,"InChI=1S/C11H14O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-7H,1H2,2-4H3",C=C(C)c1ccc(C)cc1OC,C11H14O,,162.104465068,LDQHURFLDDRWGZ,Terpenoids,Monoterpenoids,,Arnica montana,942734.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Madieae'],['Arnica'],['Arnica montana'],4,2,7.260749340057373
4746,1826,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.56518734,ISDB,LDQHURFLDDRWGZ-UHFFFAOYSA-N,"InChI=1S/C11H14O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-7H,1H2,2-4H3",C=C(C)c1ccc(C)cc1OC,C11H14O,,162.104465068,LDQHURFLDDRWGZ,Terpenoids,Monoterpenoids,,Calea pilosa,7606941.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Neurolaeneae'],['Calea'],['Calea pilosa'],4,2,7.260749340057373
4747,1824,411,Fatty acids,Small peptides,Oxo fatty acids,0.0,MS1_match,SITLTJHOQZFJGG-XPUUQOCRSA-N,"InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1",CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C10H18N2O5,pos_1_minus1proton1magnesium,246.121571676,SITLTJHOQZFJGG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
4748,1824,411,Fatty acids,Small peptides,Oxo fatty acids,0.0,MS1_match,ZVDPYSVOZFINEE-BQBZGAKWSA-N,"InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1",CC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O,C10H18N2O5,pos_1_minus1proton1magnesium,246.121571676,ZVDPYSVOZFINEE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
4749,1823,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
4750,1823,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,GLDQAMYCGOIJDV-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cccc(O)c1O,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,GLDQAMYCGOIJDV,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5
4751,1823,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5
4752,1823,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
4753,1823,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5
4754,1823,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4755,1823,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
4756,1823,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5
4757,1823,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
4758,1823,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5
4759,1823,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5
4760,1823,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1acetonitrile,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
4761,1823,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ILEDWLMCKZNDJK-UHFFFAOYSA-N,"InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H",O=c1ccc2cc(O)c(O)cc2o1,C9H6O4,pos_1_1proton1ammonium,178.026608672,ILEDWLMCKZNDJK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4762,1821,-1,,,,0.42386106,ISDB,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.695444226264954
4763,1820,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,MDCTVRUPVLZSPG-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C10H14N4O5,pos_2_1proton1potassium,270.096419548,MDCTVRUPVLZSPG,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
4764,1820,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,MDCTVRUPVLZSPG-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C10H14N4O5,pos_2_1proton1potassium,270.096419548,MDCTVRUPVLZSPG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
4765,1820,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,HSPSXROIMXIJQW-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,C10H14N4O5,pos_2_1proton1potassium,270.096419548,HSPSXROIMXIJQW,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
4766,1819,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4767,1819,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4768,1819,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1potassium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4769,1819,-1,,,,0.0,MS1_match,VAWYEUIPHLMNNF-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,VAWYEUIPHLMNNF,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4770,1819,-1,,,,0.0,MS1_match,QWIZNVHXZXRPDR-WSCXOGSTSA-N,"InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.1690349439998,QWIZNVHXZXRPDR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4771,1819,-1,,,,0.0,MS1_match,ODEHMIGXGLNAKK-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1potassium,504.16903494399975,ODEHMIGXGLNAKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4772,1816,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton1ammonium,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4773,1816,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton1ammonium,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4774,1816,-1,,,,0.0,MS1_match,BJRNKVDFDLYUGJ-RMPHRYRLSA-N,"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C12H16O7,pos_1_1proton1ethylamine,272.08960285200004,BJRNKVDFDLYUGJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4775,1816,-1,,,,0.0,MS1_match,BJRNKVDFDLYUGJ-RMPHRYRLSA-N,"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C12H16O7,pos_1_1proton1ethylamine,272.08960285200004,BJRNKVDFDLYUGJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4776,1813,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_2MFe,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4777,1813,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_2MFe,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4778,1811,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.8278629,ISDB,OIIJXQMSEYQDDI-UHFFFAOYSA-N,"InChI=1S/C13H18/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h7-8,10H,4-6H2,1-3H3",Cc1ccc(C)c2c1CCCC2C,C13H18,,174.140850576,OIIJXQMSEYQDDI,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,8.81145167350769
4779,1810,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2MNa,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4780,1810,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2MNa,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
4781,1810,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_2MNa,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
4782,1809,49,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4783,1809,49,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
4784,1809,49,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1methanol,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
4785,1809,49,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,VRYSUGWFYFXWLB-UHFFFAOYSA-N,"InChI=1S/C9H17NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3",C[S+]([O-])CCCCCCCC#N,C9H17NOS,pos_1_1proton1dmso,187.103085164,VRYSUGWFYFXWLB,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4786,1809,49,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,XQZVZULJKVALRI-UHFFFAOYSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3",C[S+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1isopropanol,205.0595061,XQZVZULJKVALRI,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
4787,1809,49,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,XQZVZULJKVALRI-LBPRGKRZSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1",C[S@+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1isopropanol,205.0595061,XQZVZULJKVALRI,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
4788,1807,-1,,,,0.0,MS1_match,SCEPATPTKMFDSR-QDSFYBSMSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,SCEPATPTKMFDSR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
4789,1807,-1,,,,0.0,MS1_match,SCEPATPTKMFDSR-QDSFYBSMSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,SCEPATPTKMFDSR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
4790,1807,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-GUDFZDROSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0
4791,1807,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-CSNYLUTCSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.2112936800003,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4792,1807,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-GUDFZDROSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0
4793,1807,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-CSNYLUTCSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.2112936800003,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4794,1807,-1,,,,0.0,MS1_match,VRYWDBDPXMHHGE-HRPPYHBASA-N,"InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,30+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,VRYWDBDPXMHHGE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lobularia maritima,213304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Lobularia'],['Lobularia maritima'],6,0,6.0
4795,1807,-1,,,,0.0,MS1_match,SWLAGPBCNLYKPV-IZTNLRHTSA-N,"InChI=1S/C33H40O20/c1-10-20(38)25(43)30(53-32-27(45)24(42)22(40)18(8-34)51-32)33(48-10)49-12-6-14(36)19-17(7-12)50-28(11-3-4-13(35)16(5-11)46-2)29(23(19)41)52-31-26(44)21(39)15(37)9-47-31/h3-7,10,15,18,20-22,24-27,30-40,42-45H,8-9H2,1-2H3/t10-,15-,18+,20-,21-,22+,24-,25+,26+,27+,30+,31+,32-,33-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)ccc1O,C33H40O20,pos_1_1sodium,756.21129368,SWLAGPBCNLYKPV,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0
4796,1807,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-UHFFFAOYSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3",CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
4797,1807,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-WTSHROFVSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
4798,1807,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-UHFFFAOYSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3",CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
4799,1807,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-WTSHROFVSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
4800,1807,-1,,,,0.0,MS1_match,WLPJMCCYDZFCBL-HTMUFORZSA-N,"InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,WLPJMCCYDZFCBL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4801,1807,-1,,,,0.0,MS1_match,WLPJMCCYDZFCBL-HTMUFORZSA-N,"InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,WLPJMCCYDZFCBL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4802,1807,-1,,,,0.0,MS1_match,OVNMTUYAJFNFBZ-VGMNLMFASA-N,"InChI=1S/C33H40O20/c1-10-19(38)29(52-31-25(44)23(42)20(39)16(8-34)50-31)27(46)33(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)30(22(18)41)53-32-26(45)24(43)21(40)17(9-35)51-32/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,OVNMTUYAJFNFBZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0
4803,1798,463,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,CQYHNLFWOGWAJL-ZYPCUJPCSA-N,"InChI=1S/C48H91NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,27,29,39-46,48,50-56H,3-16,19-26,28,30-38H2,1-2H3,(H,49,57)/b18-17-,29-27+/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1",CCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC,C48H91NO10,pos_2_2proton1acetonitrile,841.664298112,CQYHNLFWOGWAJL,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
4804,1796,-1,,,,0.0,MS1_match,GPMDJOOLATZDQL-OTNWBXTQSA-N,"InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1",C[S+]([O-])CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO10S3,pos_1_1sodium,493.111009192,GPMDJOOLATZDQL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4805,1796,-1,,,,0.0,MS1_match,ACRCZNMXAOIEPP-UHFFFAOYSA-N,"InChI=1S/C24H24O11/c1-32-17-9-13(4-5-16(17)26)22-15(11-25)14-7-12(8-18(33-2)23(14)35-22)3-6-21(29)34-19(24(30)31)10-20(27)28/h3-9,15,19,22,25-26H,10-11H2,1-2H3,(H,27,28)(H,30,31)",COc1cc(C2Oc3c(OC)cc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc3C2CO)ccc1O,C24H24O11,pos_2MFe,488.1318615879999,ACRCZNMXAOIEPP,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4806,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,C15H11O6+,pos_1_1proton,287.05501449209,VEVZSMAEJFVWIL,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4807,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. alboglabra,833623.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
4808,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5
4809,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
4810,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,1,6.5
4811,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
4812,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
4813,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
4814,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
4815,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
4816,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
4817,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Berteroa incana,622451.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Berteroa'],['Berteroa incana'],6,1,6.5
4818,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4819,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,1,6.5
4820,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Raphanus sativus var. niger,468922.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
4821,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
4822,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,1,6.5
4823,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
4824,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alyssum lenense,957165.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Alyssum'],['Alyssum lenense'],6,1,6.5
4825,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Eutrema scapiflorum,95692.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema scapiflorum'],6,1,6.5
4826,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. alboglabra,833623.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
4827,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,JVXZRQGOGOXCEC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12,C15H10O6,pos_1_1proton,286.04773804,JVXZRQGOGOXCEC,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
4828,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,XHEFDIBZLJXQHF-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,C15H10O6,pos_1_1proton,286.04773804,XHEFDIBZLJXQHF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4829,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IQPNAANSBPBGFQ,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
4830,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,1,6.5
4831,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,1,6.5
4832,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4833,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,C15H11O6+,pos_1_1proton,287.05501449209,VEVZSMAEJFVWIL,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
4834,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,C15H11O6+,pos_1_1proton,287.05501449209,VEVZSMAEJFVWIL,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,6.5
4835,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,6.5
4836,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
4837,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,1,6.5
4838,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
4839,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
4840,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
4841,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
4842,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
4843,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
4844,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
4845,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
4846,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis muralis,958794.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,1,6.5
4847,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis tenuifolia,281545.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,1,6.5
4848,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis viminea,869404.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,1,6.5
4849,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis simplex,893182.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,1,6.5
4850,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. niger,468922.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
4851,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
4852,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,1,6.5
4853,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,1,6.5
4854,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5
4855,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C15H10O6,pos_1_1proton,286.04773804,IYRMWMYZSQPJKC,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5
4856,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,CCCIGFPBADVTFE-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-6,16,18-20H",O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,C15H10O6,pos_1_1proton,286.04773804,CCCIGFPBADVTFE,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4857,1794,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,DLMOVPAUHQQYHA-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-1-3-15(20,4-2-8)13-7-11(19)14-10(18)5-9(17)6-12(14)21-13/h1-7,17-18,20H",O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1,C15H10O6,pos_1_1proton,286.04773804,DLMOVPAUHQQYHA,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4858,1793,655,Polyketides,,,0.2623691,ISDB,,,,,,,IEUNGVZFLKERGL,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.0494763851165771
4859,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4860,1791,-1,,,,0.0,MS1_match,BISZYPSIZGKOFA-LIHMENQRSA-N,"InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1",O=c1cc(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,BISZYPSIZGKOFA,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4861,1791,-1,,,,0.0,MS1_match,RDFLLVCQYHQOBU-ZOTFFYTFSA-O,"InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1",OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,C27H31O16+,pos_1_1proton,611.16066133209,RDFLLVCQYHQOBU,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4862,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4863,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-VMJMUREYSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17+,18+,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Pachyphragma macrophyllum,910622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Pachyphragma'],['Pachyphragma macrophyllum'],6,0,6.0
4864,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4865,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4866,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4867,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4868,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-VMJMUREYSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17+,18+,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Pachyphragma macrophyllum,910622.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Pachyphragma'],['Pachyphragma macrophyllum'],6,0,6.0
4869,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4870,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-FMHGSLEFSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4871,1791,-1,,,,0.0,MS1_match,XFFQVRFGLSBFON-DEFKTLOSSA-N,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,XFFQVRFGLSBFON,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4872,1791,-1,,,,0.0,MS1_match,LKZDFKLGDGSGEO-UJECXLDQSA-N,"InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,LKZDFKLGDGSGEO,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4873,1791,-1,,,,0.0,MS1_match,LKZDFKLGDGSGEO-UJECXLDQSA-N,"InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,LKZDFKLGDGSGEO,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4874,1791,-1,,,,0.0,MS1_match,LKZDFKLGDGSGEO-UJECXLDQSA-N,"InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1",O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C27H30O16,pos_1_1proton,610.15338488,LKZDFKLGDGSGEO,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4875,1791,-1,,,,0.0,MS1_match,FYBMGZSDYDNBFX-YLOQOVPCSA-N,"InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15-,17+,18-,20+,21+,22+,25-,26+,27+/m1/s1",C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,FYBMGZSDYDNBFX,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia linearifolia,560657.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia linearifolia'],6,0,6.0
4876,1791,-1,,,,0.0,MS1_match,FYBMGZSDYDNBFX-YLOQOVPCSA-N,"InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15-,17+,18-,20+,21+,22+,25-,26+,27+/m1/s1",C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,FYBMGZSDYDNBFX,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia linearifolia,560657.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia linearifolia'],6,0,6.0
4877,1791,-1,,,,0.0,MS1_match,OTUCXMIQUNROBJ-JFNZIVIESA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,OTUCXMIQUNROBJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
4878,1791,-1,,,,0.0,MS1_match,OTUCXMIQUNROBJ-JFNZIVIESA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,OTUCXMIQUNROBJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4879,1791,-1,,,,0.0,MS1_match,MCTZMXCUYPDYNE-AHHFARBASA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27+/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,MCTZMXCUYPDYNE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4880,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
4881,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
4882,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,0,6.0
4883,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
4884,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4885,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
4886,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
4887,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,0,6.0
4888,1791,-1,,,,0.0,MS1_match,IKGXIBQEEMLURG-NVPNHPEKSA-N,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O16,pos_1_1proton,610.15338488,IKGXIBQEEMLURG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
4889,1791,-1,,,,0.0,MS1_match,WJLJMQTUQORVBM-UHFFFAOYSA-N,"InChI=1S/C27H30O16/c28-6-15-19(33)23(37)25(39)27(43-15)40-7-16-20(34)22(36)24(38)26(42-16)18-12(32)5-14-17(21(18)35)11(31)4-13(41-14)8-1-2-9(29)10(30)3-8/h1-5,15-16,19-20,22-30,32-39H,6-7H2",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c(O)c12,C27H30O16,pos_1_1proton,610.15338488,WJLJMQTUQORVBM,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0
4890,1791,-1,,,,0.0,MS1_match,WJLJMQTUQORVBM-UHFFFAOYSA-N,"InChI=1S/C27H30O16/c28-6-15-19(33)23(37)25(39)27(43-15)40-7-16-20(34)22(36)24(38)26(42-16)18-12(32)5-14-17(21(18)35)11(31)4-13(41-14)8-1-2-9(29)10(30)3-8/h1-5,15-16,19-20,22-30,32-39H,6-7H2",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c(O)c12,C27H30O16,pos_1_1proton,610.15338488,WJLJMQTUQORVBM,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0
4891,1790,294,Terpenoids,Small peptides,Dipeptides,0.5705683,ISDB,CMXCLTFHXRTSPB-WIXFNSMHSA-N,"InChI=1S/C30H44O2/c1-18(2)9-7-10-19(3)23-14-22-16-30(25(23)13-21(22)5)26-15-24-20(4)11-8-12-29(24,6)17-27(26)32-28(30)31/h9,13,15,19-20,22-23,25-27H,7-8,10-12,14,16-17H2,1-6H3/t19-,20-,22+,23-,25-,26-,27+,29+,30-/m0/s1",CC(C)=CCC[C@H](C)[C@@H]1C[C@@H]2C[C@]3(C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@@H]43)[C@H]1C=C2C,C30H44O2,,436.334130648,CMXCLTFHXRTSPB,Terpenoids,Triterpenoids,"Lanostane, Tirucallane and Euphane triterpenoids",Helenium autumnale,483908.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Helenieae'],['Helenium'],['Helenium autumnale'],4,1,6.782273292541504
4892,1788,184,Alkaloids,Naphthalenes,Naphthalenones,0.0,MS1_match,FGCBPQOUONXDAL-OVHRRVLLSA-N,"InChI=1S/C11H20O6S/c12-4-7-8(13)9(14)10(15)11(17-7)16-6-2-1-3-18-5-6/h6-15H,1-5H2/t6-,7+,8+,9-,10+,11+/m0/s1",OC[C@H]1O[C@@H](O[C@H]2CCCSC2)[C@H](O)[C@@H](O)[C@@H]1O,C11H20O6S,pos_1_1proton,280.09805936,FGCBPQOUONXDAL,Alkaloids,,,Eutrema salsugineum,711300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema salsugineum'],6,1,6.5
4893,1782,886,Fatty acids,Small peptides,Aminoacids,0.0,MS1_match,KDVFRMMRZOCFLS-UHFFFAOYSA-N,"InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)",CCCC(=O)C(=O)O,C5H8O3,pos_1_1proton1acetonitrile,116.047344116,KDVFRMMRZOCFLS,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
4894,1781,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1sodium,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4895,1781,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1sodium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4896,1780,246,Amino acids and Peptides,Small peptides,Fatty alcohols,0.6303593,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,2,7.521437168121338
4897,1780,246,Amino acids and Peptides,Small peptides,Fatty alcohols,0.6303593,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,2,7.521437168121338
4898,1780,246,Amino acids and Peptides,Small peptides,Fatty alcohols,0.6303593,ISDB,YDGMGEXADBMOMJ-UHFFFAOYSA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)",CN(C)C(=N)NCCCC(N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Vicia faba,539544.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Vicia'],['Vicia faba'],4,2,7.521437168121338
4899,1779,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,LNIQZRIHAMVRJA-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3",COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1,C16H12O4,pos_1_1proton1dmso,268.073558864,LNIQZRIHAMVRJA,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4900,1778,676,Terpenoids,Steroids,Cholestane steroids,0.54186976,ISDB,GQVCGTRDXSDAHC-DDUFMXSOSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26-,27+,28+,29-/m0/s1",CO[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Mallotus nudiflorus,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,3,7.667479038238525
4901,1778,676,Terpenoids,Steroids,Cholestane steroids,0.54186976,ISDB,GQVCGTRDXSDAHC-UHFFFAOYSA-N,"InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3",COC1C=C2C3CCC(C(C)C=CC(C)C(C)C)C3(C)CCC2C2(C)CCC(O)CC12O,C29H48O3,,444.360345396,GQVCGTRDXSDAHC,Terpenoids,Steroids,Cholestane steroids,Trewia nudiflora,375532.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Acalypheae'],['Mallotus'],['Mallotus nudiflorus'],4,3,7.667479038238525
4902,1776,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HXEACLLIILLPRG-RXMQYKEDSA-N,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1",O=C(O)[C@H]1CCCCN1,C6H11NO2,pos_1_1proton,129.078978592,HXEACLLIILLPRG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5
4903,1774,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NWALYIKBPXGTJR-UHFFFAOYSA-N,"InChI=1S/C12H13NO3/c1-15-10-5-3-4-9-12(10)8(7-13-9)6-11(14)16-2/h3-5,7,13H,6H2,1-2H3",COC(=O)Cc1c[nH]c2cccc(OC)c12,C12H13NO3,pos_2MHCH3CN,219.089543276,NWALYIKBPXGTJR,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4904,1774,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,FSPZIMOQFCLSDP-UHFFFAOYSA-N,"InChI=1S/C12H13NO3/c1-15-12(14)7-9-8-13(16-2)11-6-4-3-5-10(9)11/h3-6,8H,7H2,1-2H3",COC(=O)Cc1cn(OC)c2ccccc12,C12H13NO3,pos_2MHCH3CN,219.089543276,FSPZIMOQFCLSDP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
4905,1772,-1,,,,0.0,MS1_match,FNEZYOAZUSZZKH-UHFFFAOYSA-N,"InChI=1S/C24H26O12/c1-33-17-10-14(5-6-15(17)26)23(30)20(12-25)35-16-7-3-13(9-18(16)34-2)4-8-22(29)36-19(24(31)32)11-21(27)28/h3-10,19-20,23,25-26,30H,11-12H2,1-2H3,(H,27,28)(H,31,32)",COc1cc(C(O)C(CO)Oc2ccc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc2OC)ccc1O,C24H26O12,pos_1_1proton1ethylamine,506.1424262719999,FNEZYOAZUSZZKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4906,1772,-1,,,,0.0,MS1_match,QJTSRUOQQNGNIN-BHKGFAFJSA-N,"InChI=1S/C26H30O12/c1-34-18-8-12(3-5-16(18)28)7-14-15(11-36-25(14)33)21(29)13-4-6-17(19(9-13)35-2)37-26-24(32)23(31)22(30)20(10-27)38-26/h3-6,8-9,14-15,20,22-24,26-28,30-32H,7,10-11H2,1-2H3/t14-,15+,20-,22-,23+,24-,26-/m1/s1",COc1cc(C[C@H]2C(=O)OC[C@@H]2C(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,C26H30O12,pos_1_1proton1ammonium,534.1737263999999,QJTSRUOQQNGNIN,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
4907,1766,204,Fatty acids,Fatty amides,Primary amides,0.6462884,ISDB,LYRFLYHAGKPMFH-UHFFFAOYSA-N,"InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)",CCCCCCCCCCCCCCCCCC(N)=O,C18H37NO,,283.287514804,LYRFLYHAGKPMFH,Fatty acids,Fatty amides,Primary amides,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,8.085153579711914
4908,1763,97,Amino acids and Peptides,Oligopeptides,Lipopeptides,0.3222649,ISDB,,,,,,,GAPPHVJLWSRLAC,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.2890596389770508
4909,1760,759,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,LZEDEUNADWSJKX-UHFFFAOYSA-N,"InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14)",[O-][N+](O)=CCc1c[nH]c2ccccc12,C10H10N2O2,pos_1_1proton,190.07422756,LZEDEUNADWSJKX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4910,1758,-1,,,,0.0,MS1_match,MRLGBUWOAFGOBH-LYFDQMJQSA-N,"InChI=1S/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/t14-,15?,16+,17?,18?,19+,20+/m0/s1",C1CC2NC(C1)[C@]13CC(C[C@@H]4CCCN2[C@H]41)[C@H]1CCCCN1C3,C20H33N3,pos_2MK,315.267448056,MRLGBUWOAFGOBH,Alkaloids,Lysine alkaloids,Quinolizidine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4911,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4912,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
4913,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
4914,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
4915,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4916,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
4917,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
4918,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4919,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4920,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
4921,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
4922,1757,-1,,,,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1sodium1acetonitrile,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
4923,1757,-1,,,,0.0,MS1_match,XMWHRVNVKDKBRG-UHNVWZDZSA-N,"InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1",C[C@](O)(CO)[C@H](O)COP(=O)(O)O,C5H13O7P,pos_1_1proton1acetonitrile,216.039889386,XMWHRVNVKDKBRG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4924,1756,-1,,,,0.0,MS1_match,GPMDJOOLATZDQL-OTNWBXTQSA-N,"InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1",C[S+]([O-])CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO10S3,pos_1_1sodium1acetonitrile,493.111009192,GPMDJOOLATZDQL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4925,1755,63,Amino acids and Peptides,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1proton,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,1,6.5
4926,1754,681,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),0.29240605,ISDB,MWQCBVWCBTUPDQ-HZJYTTRNSA-N,"InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NCCO,C22H41NO2,,351.313729552,MWQCBVWCBTUPDQ,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,3,3.6696242094039917
4927,1751,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.57217836,ISDB,TUHVEAJXIMEOSA-UHFFFAOYSA-N,"InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",N=C(N)NCCCC(=O)O,C5H11N3O2,,145.085126592,TUHVEAJXIMEOSA,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,10.788713455200195
4928,1750,95,Fatty acids,Fatty esters,Wax monoesters,0.7298237,ISDB,,,,,,,CEZLGLLDSAKBNX,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.919294834136963
4929,1747,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,TYCLBPSZSGTWCX-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-17-5-4-15(13-20-23-8-9-24-20)11-18(17)26-16-3-1-2-14(10-16)12-19-21-6-7-22-19/h1-11,25H,12-13H2,(H,21,22)(H,23,24)",Oc1ccc(Cc2ncc[nH]2)cc1Oc1cccc(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,TYCLBPSZSGTWCX,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
4930,1747,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,KDBJPLXCURQBOE-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-16-4-5-18(15(12-16)13-20-23-8-9-24-20)26-17-3-1-2-14(10-17)11-19-21-6-7-22-19/h1-10,12,25H,11,13H2,(H,21,22)(H,23,24)",Oc1ccc(Oc2cccc(Cc3ncc[nH]3)c2)c(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,KDBJPLXCURQBOE,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
4931,1747,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,RQNSAUQJLRAUMV-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-17-6-2-4-15(13-19-23-9-10-24-19)20(17)26-16-5-1-3-14(11-16)12-18-21-7-8-22-18/h1-11,25H,12-13H2,(H,21,22)(H,23,24)",Oc1cccc(Cc2ncc[nH]2)c1Oc1cccc(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,RQNSAUQJLRAUMV,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
4932,1747,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,XQANLWORMFUCPG-UHFFFAOYSA-N,"InChI=1S/C20H18N4O2/c25-15-2-3-16(14(11-15)12-20-23-7-8-24-20)17-9-13(1-4-18(17)26)10-19-21-5-6-22-19/h1-9,11,25-26H,10,12H2,(H,21,22)(H,23,24)",Oc1ccc(-c2cc(Cc3ncc[nH]3)ccc2O)c(Cc2ncc[nH]2)c1,C20H18N4O2,pos_1_1potassium,346.142975816,XQANLWORMFUCPG,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
4933,1745,-1,,,,0.0,MS1_match,BTGCPPJTRFDNLX-ZTLPBMRJSA-N,"InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,47-48,50-57H,14-16H2,1H3/t27-,28-,29+,31-,32-,33-,34+,35+,36+,37-,38-,40+,41-,42+,43-/m1/s1",COc1cc(C=CC(=O)OC[C@@H]2O[C@@H](OC3=Cc4c(cc(O)cc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC3=C3C=CC(=O)C=C3)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O,C43H48O23,pos_2_1magnesium,932.258637796,BTGCPPJTRFDNLX,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
4934,1745,-1,,,,0.0,MS1_match,BTGCPPJTRFDNLX-ZTLPBMRJSA-N,"InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,47-48,50-57H,14-16H2,1H3/t27-,28-,29+,31-,32-,33-,34+,35+,36+,37-,38-,40+,41-,42+,43-/m1/s1",COc1cc(C=CC(=O)OC[C@@H]2O[C@@H](OC3=Cc4c(cc(O)cc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC3=C3C=CC(=O)C=C3)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O,C43H48O23,pos_2_1magnesium,932.258637796,BTGCPPJTRFDNLX,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4935,1745,-1,,,,0.0,MS1_match,JUARJTPBPNRYBR-TVXLCBDCSA-N,"InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)35(54)38(57)42(65-29)66-40-36(55)32(51)28(15-45)64-43(40)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,47-48,50-57H,14-16H2,1H3/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38+,40-,41-,42+,43-/m1/s1",COc1cc(C=CC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=Cc5c(cc(O)cc5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC4=C4C=CC(=O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O,C43H48O23,pos_2_1magnesium,932.258637796,JUARJTPBPNRYBR,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
4936,1745,-1,,,,0.0,MS1_match,JUARJTPBPNRYBR-TVXLCBDCSA-N,"InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)35(54)38(57)42(65-29)66-40-36(55)32(51)28(15-45)64-43(40)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,47-48,50-57H,14-16H2,1H3/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38+,40-,41-,42+,43-/m1/s1",COc1cc(C=CC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=Cc5c(cc(O)cc5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC4=C4C=CC(=O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O,C43H48O23,pos_2_1magnesium,932.258637796,JUARJTPBPNRYBR,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4937,1745,-1,,,,0.0,MS1_match,CWOJBEDMJKZKAB-JZYAIQKZSA-N,"InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/t11-,13-,14+,15-,16+/m1/s1",CSCCCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO9S3,pos_1_1proton,477.116094572,CWOJBEDMJKZKAB,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4938,1745,-1,,,,0.0,MS1_match,CWOJBEDMJKZKAB-JTAHTJANSA-N,"InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12-/t11-,13-,14-,15-,16+/m0/s1",CSCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O,C16H31NO9S3,pos_1_1proton,477.116094572,CWOJBEDMJKZKAB,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Planodes virginica,598283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Planodes'],['Planodes virginica'],6,0,6.0
4939,1743,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1potassium,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4940,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,0,6.0
4941,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
4942,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4943,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0
4944,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
4945,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4946,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis viminea,869404.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
4947,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis simplex,893182.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
4948,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis muralis,958794.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
4949,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis tenuifolia,281545.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
4950,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0
4951,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
4952,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
4953,1743,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1potassium,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
4954,1743,-1,,,,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1potassium,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
4955,1743,-1,,,,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1potassium,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
4956,1743,-1,,,,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1potassium,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4957,1743,-1,,,,0.0,MS1_match,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,C16H12O7,pos_1_1sodium,316.058302724,IZQSVPBOUDKVDZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4958,1743,-1,,,,0.0,MS1_match,JGUZGNYPMHHYRK-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3",COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1,C16H12O7,pos_1_1sodium,316.058302724,JGUZGNYPMHHYRK,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
4959,1742,-1,,,,0.38548195,ISDB,IXSGXUXGUNZCPE-NXVNVTKWSA-N,"InChI=1S/C23H34O3/c1-5-18-21(25)13-20-17-7-6-15-12-16(26-14(2)24)8-10-22(15,3)19(17)9-11-23(18,20)4/h5,15-17,19-20H,6-13H2,1-4H3/b18-5-/t15-,16+,17+,19-,20-,22-,23+/m0/s1",C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C,C23H34O3,,358.250794948,IXSGXUXGUNZCPE,Terpenoids,Steroids,Pregnane steroids,Ailanthus integrifolia,333756.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Simaroubaceae'],['Unknown'],['Ailanthus'],['Ailanthus integrifolia'],4,0,5.541927814483643
4960,1741,46,Alkaloids,Fatty acyls,Hydrocarbons,0.37509266,ISDB,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.500370621681213
4961,1741,46,Alkaloids,Fatty acyls,Hydrocarbons,0.37509266,ISDB,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,7.500370621681213
4962,1740,-1,,,,0.259684,ISDB,,,,,,,BNQQSSNRDHOSCW,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.0387359857559204
4963,1739,275,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ammonium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4964,1739,275,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ammonium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4965,1739,275,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,0.0,MS1_match,ZRLAOEYZSKXGSL-RZRNQMRLSA-N,"InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC,C43H70O10,pos_1_1proton1ethylamine,746.49689844,ZRLAOEYZSKXGSL,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4966,1738,-1,,,,0.0,MS1_match,YFXWTVLDSKSYLW-NSCUHMNNSA-N,"InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+",COc1cc(/C=C/C(=O)O)cc(O)c1O,C10H10O5,pos_1_1proton1acetonitrile,210.05282342,YFXWTVLDSKSYLW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4967,1738,-1,,,,0.0,MS1_match,YFXWTVLDSKSYLW-NSCUHMNNSA-N,"InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+",COc1cc(/C=C/C(=O)O)cc(O)c1O,C10H10O5,pos_1_1proton1acetonitrile,210.05282342,YFXWTVLDSKSYLW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
4968,1737,156,Amino acids and Peptides,Small peptides,Aminoacids,0.29030395,ISDB,CAOVWYZQMPNAFJ-UHFFFAOYSA-N,"InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)",Nc1ccccc1C(=O)CC(=O)C(=O)O,C10H9NO4,,207.053157768,CAOVWYZQMPNAFJ,Amino acids and Peptides,Small peptides,Aminoacids,Daphnia pulex,59086.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Branchiopoda'],['Diplostraca'],['Daphniidae'],['Unknown'],['Daphnia'],['Daphnia pulex'],3,3,5.661215782165527
4969,1735,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,GPMDJOOLATZDQL-OTNWBXTQSA-N,"InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1",C[S+]([O-])CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO10S3,pos_1_1proton,493.111009192,GPMDJOOLATZDQL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4970,1733,319,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,0.85793036,ISDB,ZIXNWOVXWUYDLX-IIJHBXAKSA-N,"InChI=1S/C22H33NO2/c1-14-12-23-13-16-7-6-15-4-3-5-18(15)22(11-9-19(24)25)20(23)17(14)8-10-21(16,22)2/h5,14-17,20H,3-4,6-13H2,1-2H3,(H,24,25)/t14-,15+,16-,17-,20+,21+,22+/m1/s1",C[C@@H]1CN2C[C@H]3CC[C@@H]4CCC=C4[C@@]4(CCC(=O)O)[C@@H]2[C@@H]1CC[C@@]34C,C22H33NO2,,343.251129296,ZIXNWOVXWUYDLX,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,Daphniphyllum calycinum,816930.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Daphniphyllaceae'],['Unknown'],['Daphniphyllum'],['Daphniphyllum calycinum'],4,3,8.931721448898315
4971,1731,-1,,,,0.0,MS1_match,LLTRNSKZFVUNLQ-UHFFFAOYSA-N,"InChI=1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3",CSCCCCCCC=NO,C8H17NOS,pos_2MHNH3,175.103085164,LLTRNSKZFVUNLQ,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4972,1724,-1,,,,0.0,MS1_match,SQVRNKJHWKZAKO-LUWBGTNYSA-N,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1",CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,C11H19NO9,pos_1_1proton1isopropanol,309.105981188,SQVRNKJHWKZAKO,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4973,1724,-1,,,,0.0,MS1_match,SHZGCJCMOBCMKK-PQMKYFCFSA-N,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1",C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,SHZGCJCMOBCMKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4974,1724,-1,,,,0.0,MS1_match,PNNNRSAQSRJVSB-SLPGGIOYSA-N,"InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6+/m0/s1",C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O,C6H12O5,pos_2MHCH3CN,164.068473484,PNNNRSAQSRJVSB,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4975,1724,-1,,,,0.0,MS1_match,MPCAJMNYNOGXPB-SLPGGIOYSA-N,"InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1",OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,MPCAJMNYNOGXPB,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4976,1724,-1,,,,0.0,MS1_match,CLSVEGLVXYAUSX-ARQDHWQXSA-N,"InChI=1S/C6H12O5/c1-10-5-3(7)2-11-6(9)4(5)8/h3-9H,2H2,1H3/t3-,4-,5+,6-/m1/s1",CO[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,CLSVEGLVXYAUSX,Carbohydrates,Saccharides,Disaccharides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4977,1724,-1,,,,0.0,MS1_match,UAXFCDNRLADBDZ-MOJAZDJTSA-N,"InChI=1S/C6H12O5/c1-10-5-4(8)3(7)2-11-6(5)9/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1",CO[C@@H]1[C@@H](O)[C@H](O)CO[C@@H]1O,C6H12O5,pos_2MHCH3CN,164.068473484,UAXFCDNRLADBDZ,Carbohydrates,Saccharides,Disaccharides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4978,1724,-1,,,,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2MMg,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
4979,1724,-1,,,,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2MMg,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
4980,1724,-1,,,,0.0,MS1_match,BITYXLXUCSKTJS-UHFFFAOYSA-N,"InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)",CC(C)C(O)(CC(=O)O)C(=O)O,C7H12O5,pos_2MHNH3,176.068473484,BITYXLXUCSKTJS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
4981,1723,-1,,,,0.507692,ISDB,CAMHHLOGFDZBBG-MSOLQXFVSA-N,"InChI=1S/C19H36O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18+/m1/s1",CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)OC,C19H36O3,,312.266445012,CAMHHLOGFDZBBG,Fatty acids,Fatty Acids and Conjugates,Epoxy fatty acids,Xeranthemum annuum,265951.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Xeranthemum'],['Xeranthemum annuum'],4,0,6.030767917633057
4982,1721,-1,,,,0.0,MS1_match,NZTHZDNDYACBSX-FJNWEKAQSA-N,"InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1",COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,C25H32O9,pos_2_1iron,476.204632604,NZTHZDNDYACBSX,Terpenoids,Steroids,Estrane steroids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
4983,1720,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton1methanol,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4984,1720,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,SYTYLPHCLSSCOJ-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3",COc1cc2oc(=O)ccc2cc1O,C10H8O4,pos_1_1proton1methanol,192.042258736,SYTYLPHCLSSCOJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
4985,1720,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton1methanol,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
4986,1720,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COc1cc2ccc(=O)oc2cc1O,C10H8O4,pos_1_1proton1methanol,192.042258736,RODXRVNMMDRFIK,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
4987,1718,270,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PFYSYVJVRRSPAP-PVRLSMEHSA-N,"InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-12-15(2)19(27-17(4)23)16(3)20(24)22-14-11-13-18(22)21(25)26/h15-16,18-19H,5-14H2,1-4H3,(H,25,26)/t15?,16-,18-,19-/m0/s1",CCCCCCCCC(C)[C@H](OC(C)=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)O,C21H37NO5,pos_1_1proton1isopropanol,383.267173284,PFYSYVJVRRSPAP,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
4988,1717,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
4989,1717,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
4990,1717,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4991,1717,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4992,1717,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
4993,1717,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ammonium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
4994,1717,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
4995,1717,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4996,1717,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
4997,1717,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
4998,1717,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
4999,1717,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ammonium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
5000,1716,-1,,,,0.0,MS1_match,LRLNKLFTNOIZNI-LYXBDTNHSA-N,"InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1",O=C(O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O,C12H14O8,pos_1_1sodium,286.068867408,LRLNKLFTNOIZNI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5001,1716,-1,,,,0.0,MS1_match,BIRSGZKFKXLSJQ-SQOUGZDYSA-N,"InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1",O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,C6H13O10P,pos_1_1proton1methanol,276.024633246,BIRSGZKFKXLSJQ,Carbohydrates,Saccharides,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5002,1713,-1,,,,0.0,MS1_match,ORHBXUUXSCNDEV-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H",O=c1ccc2ccc(O)cc2o1,C9H6O3,pos_1_1proton2acetonitrile,162.031694052,ORHBXUUXSCNDEV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5003,1713,-1,,,,0.0,MS1_match,RSTKLPZEZYGQPY-UHFFFAOYSA-N,"InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)",O=C(O)C(=O)Cc1c[nH]c2ccccc12,C11H9NO3,pos_1_1proton1acetonitrile,203.058243148,RSTKLPZEZYGQPY,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5004,1712,-1,,,,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1proton1ethylamine,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5005,1712,-1,,,,0.0,MS1_match,JFFANXXIOVCBBG-PYIPWEHNSA-N,"InChI=1S/C19H33NO4/c1-4-5-6-7-8-9-11-14(2)17(21)15(3)18(22)20-13-10-12-16(20)19(23)24/h11,15-17,21H,4-10,12-13H2,1-3H3,(H,23,24)/b14-11+/t15-,16+,17-/m1/s1",CCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,C19H33NO4,pos_1_1proton1methanol,339.24095853599994,JFFANXXIOVCBBG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5006,1712,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5007,1712,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5008,1712,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5009,1712,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5010,1710,-1,,,,0.0,MS1_match,OSZZBMLGHKRVIR-AMVWBUNWSA-N,"InChI=1S/C19H20O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h2-5,7-9,14,18,20-23H,6,10H2,1H3/b3-2+/t14-,18+/m0/s1",COc1cc([C@H]2Oc3c(O)cc(/C=C/CO)cc3[C@@H]2CO)ccc1O,C19H20O6,pos_1_1proton1dmso,344.12598836,OSZZBMLGHKRVIR,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
5011,1710,-1,,,,0.0,MS1_match,OSZZBMLGHKRVIR-AMVWBUNWSA-N,"InChI=1S/C19H20O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h2-5,7-9,14,18,20-23H,6,10H2,1H3/b3-2+/t14-,18+/m0/s1",COc1cc([C@H]2Oc3c(O)cc(/C=C/CO)cc3[C@@H]2CO)ccc1O,C19H20O6,pos_1_1proton1dmso,344.12598836,OSZZBMLGHKRVIR,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
5012,1709,327,Fatty acids,Sphingolipids,Sphingoid bases,0.50344455,ISDB,,,,,,,ZQNUNPUEOLDMCE,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.0137782096862793
5013,1708,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,HJCMDXDYPOUFDY-WHFBIAKZSA-N,"InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,C8H15N3O4,pos_1_1proton1ethylamine,217.10625596,HJCMDXDYPOUFDY,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
5014,1705,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-UFZNHOCZSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21+,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.355260016,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5015,1705,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-SELDZKRUSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
5016,1705,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-GZKYLSGOSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5017,1705,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-UFZNHOCZSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21+,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.355260016,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5018,1705,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-SELDZKRUSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
5019,1705,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-GZKYLSGOSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5020,1704,30,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.71670425,ISDB,KIHAGWUUUHJRMS-JOCHJYFZSA-N,"InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN,C23H48NO7P,,481.316839506,KIHAGWUUUHJRMS,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.366816997528076
5021,1702,-1,,,,0.24041124,ISDB,DZOVBAVEJYPSLL-BPLDGKMQSA-N,"InChI=1S/C16H18N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3/t12-,14-,15-/m1/s1",Cn1cncc1C[C@@H]1COC(=O)[C@H]1[C@H](O)c1ccccc1,C16H18N2O3,,286.131742436,DZOVBAVEJYPSLL,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Pilocarpus microphyllus,5762599.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Pilocarpus'],['Pilocarpus microphyllus'],4,0,4.961644947528839
5022,1702,-1,,,,0.24041124,ISDB,DZOVBAVEJYPSLL-CFVMTHIKSA-N,"InChI=1S/C16H18N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3/t12-,14+,15-/m0/s1",Cn1cncc1C[C@H]1COC(=O)[C@H]1[C@@H](O)c1ccccc1,C16H18N2O3,,286.131742436,DZOVBAVEJYPSLL,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Cirsium japonicum,365894.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Cirsium'],['Cirsium japonicum'],4,0,4.961644947528839
5023,1698,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1proton,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5024,1698,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1proton,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5025,1696,-1,,,,0.0,MS1_match,NYLNHNDMNOPWAZ-ZLEFDVGRSA-N,"InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-,16+,17-,18-/m1/s1",CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O7,pos_1_minus1proton2sodium,372.2148033639999,NYLNHNDMNOPWAZ,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5026,1696,-1,,,,0.0,MS1_match,NYLNHNDMNOPWAZ-GJACTAIYSA-N,"InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13-,14+,15-,16-,17+,18+/m0/s1",CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C19H32O7,pos_1_minus1proton2sodium,372.214803364,NYLNHNDMNOPWAZ,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5027,1696,-1,,,,0.0,MS1_match,NYLNHNDMNOPWAZ-ZLEFDVGRSA-N,"InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-,16+,17-,18-/m1/s1",CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O7,pos_1_minus1proton2sodium,372.2148033639999,NYLNHNDMNOPWAZ,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5028,1696,-1,,,,0.0,MS1_match,NYLNHNDMNOPWAZ-GJACTAIYSA-N,"InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13-,14+,15-,16-,17+,18+/m0/s1",CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C19H32O7,pos_1_minus1proton2sodium,372.214803364,NYLNHNDMNOPWAZ,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5029,1695,342,,,,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5030,1695,342,,,,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5031,1695,342,,,,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
5032,1695,342,,,,0.0,MS1_match,AUHZEENZYGFFBQ-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3",Cc1cc(C)cc(C)c1,C9H12,pos_1_1proton1ammonium,120.093900384,AUHZEENZYGFFBQ,,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
5033,1694,-1,,,,0.0,MS1_match,BBIXOODYWPFNDT-CIUDSAMLSA-N,"InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,C11H20N2O3,pos_1_1proton1dmso,228.1473925,BBIXOODYWPFNDT,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5034,1693,-1,,,,0.74933904,ISDB,JDVDGNAHTZMMBI-UHFFFAOYSA-N,"InChI=1S/C21H36O3/c1-5-7-8-9-10-11-12-13-14-15-16-19-17(3)20(22)18(6-2)21(23-4)24-19/h5-16H2,1-4H3",CCCCCCCCCCCCc1oc(OC)c(CC)c(=O)c1C,C21H36O3,,336.266445012,JDVDGNAHTZMMBI,Polyketides,Cyclic polyketides,4-pyrone derivatives,Podolepis rugata,24091.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Gnaphalieae'],['Podolepis'],['Podolepis rugata'],4,0,6.997356176376343
5035,1691,471,Amino acids and Peptides,Fatty Acids and Conjugates,Purine nucleos(t)ides,0.0,MS1_match,MEFKEPWMEQBLKI-AIRLBKTGSA-O,"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1",C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,C15H23N6O5S+,pos_1_1proton1acetonitrile,399.14451525609,MEFKEPWMEQBLKI,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5036,1688,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HXEACLLIILLPRG-RXMQYKEDSA-N,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1",O=C(O)[C@H]1CCCCN1,C6H11NO2,pos_1_1proton1ammonium,129.078978592,HXEACLLIILLPRG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5
5037,1687,-1,,,,0.0,MS1_match,ZOWGLPBEORHEPX-WBMJQRKESA-N,"InChI=1S/C17H16O6/c1-22-15-6-10(2-3-13(15)20)16-12(8-19)11-4-9(7-18)5-14(21)17(11)23-16/h2-7,12,16,19-21H,8H2,1H3/t12-,16+/m1/s1",COc1cc([C@@H]2Oc3c(O)cc(C=O)cc3[C@H]2CO)ccc1O,C17H16O6,pos_2MCa,316.094688232,ZOWGLPBEORHEPX,Shikimates and Phenylpropanoids,Lignans,Minor lignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
5038,1686,-1,,,,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1proton1ethylamine,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5039,1686,-1,,,,0.0,MS1_match,JFFANXXIOVCBBG-PYIPWEHNSA-N,"InChI=1S/C19H33NO4/c1-4-5-6-7-8-9-11-14(2)17(21)15(3)18(22)20-13-10-12-16(20)19(23)24/h11,15-17,21H,4-10,12-13H2,1-3H3,(H,23,24)/b14-11+/t15-,16+,17-/m1/s1",CCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,C19H33NO4,pos_1_1proton1methanol,339.24095853599994,JFFANXXIOVCBBG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5040,1686,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5041,1686,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5042,1686,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5043,1686,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1acetonitrile,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5044,1682,863,Amino acids and Peptides,Small peptides,Apocarotenoids(ε-),0.0,MS1_match,JLIDBLDQVAYHNE-YKALOCIXSA-N,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O,C15H20O4,pos_1_1proton1acetonitrile,264.13615912,JLIDBLDQVAYHNE,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5045,1672,-1,,,,0.38516724,ISDB,QWTSMPKFTJSMFD-AZUAARDMSA-N,"InChI=1S/C20H26O/c1-13-14-6-7-18-19(2,3)9-5-10-20(18,4)16(14)12-17-15(13)8-11-21-17/h8,11-12,18H,5-7,9-10H2,1-4H3/t18-,20+/m0/s1",Cc1c2c(cc3occc13)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2,C20H26O,,282.198365452,QWTSMPKFTJSMFD,Terpenoids,Diterpenoids,Cassane diterpenoids,Guilandina bonduc,72917.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Unknown'],['Guilandina'],['Guilandina bonduc'],4,0,5.540668964385986
5046,1672,-1,,,,0.38516724,ISDB,QWTSMPKFTJSMFD-AZUAARDMSA-N,"InChI=1S/C20H26O/c1-13-14-6-7-18-19(2,3)9-5-10-20(18,4)16(14)12-17-15(13)8-11-21-17/h8,11-12,18H,5-7,9-10H2,1-4H3/t18-,20+/m0/s1",Cc1c2c(cc3occc13)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2,C20H26O,,282.198365452,QWTSMPKFTJSMFD,Terpenoids,Diterpenoids,Cassane diterpenoids,Caesalpinia crista,656774.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Unknown'],['Guilandina'],['Guilandina crista'],4,0,5.540668964385986
5047,1670,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,PBUXMVYWOSKHMF-WDSKDSINSA-N,"InChI=1S/C8H16N2O4S/c1-15-3-2-6(8(13)14)10-7(12)5(9)4-11/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1",CSCC[C@H](NC(=O)[C@@H](N)CO)C(=O)O,C8H16N2O4S,pos_1_1proton1dmso,236.083077992,PBUXMVYWOSKHMF,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5048,1669,715,Fatty acids,Fatty amides,N-acyl amines,0.0,MS1_match,BJLMUUKAICQBIY-UHFFFAOYSA-N,"InChI=1S/C25H37NO2/c1-2-3-12-19-24(27)20-15-9-7-5-4-6-8-10-16-21-25(28)26-22-23-17-13-11-14-18-23/h7,9,11,13-15,17-18,20H,2-6,8,10,12,16,19,21-22H2,1H3,(H,26,28)",CCCCCC(=O)C=CC=CCCCCCCCC(=O)NCc1ccccc1,C25H37NO2,pos_1_1proton1methanol,383.282429424,BJLMUUKAICQBIY,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
5049,1669,715,Fatty acids,Fatty amides,N-acyl amines,0.0,MS1_match,OKPZGMGCJRBZIN-XYMCEGRYSA-N,"InChI=1S/C25H37NO2/c1-2-3-4-5-6-8-14-19-24(27)20-15-9-7-10-16-21-25(28)26-22-23-17-12-11-13-18-23/h3-4,6,8,11-13,17-18H,2,5,7,9-10,14-16,19-22H2,1H3,(H,26,28)/b4-3-,8-6-",CC/C=C\C/C=C\CCC(=O)CCCCCCCC(=O)NCc1ccccc1,C25H37NO2,pos_1_1proton1methanol,383.282429424,OKPZGMGCJRBZIN,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
5050,1669,715,Fatty acids,Fatty amides,N-acyl amines,0.0,MS1_match,DKMGVACNAAKVRR-MRBSYODNSA-N,"InChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-9-10-11-15-19-24(27)20-16-21-25(28)26-22-23-17-13-12-14-18-23/h10-15,17-19H,2-9,16,20-22H2,1H3,(H,26,28)/b11-10+,19-15+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)NCc1ccccc1,C25H37NO2,pos_1_1proton1methanol,383.282429424,DKMGVACNAAKVRR,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
5051,1668,344,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,VAGGDCACZPJMFS-SQNIBIBYSA-N,"InChI=1S/C19H36O5/c1-3-4-5-9-12-17(21)18(22)15-14-16(20)11-8-6-7-10-13-19(23)24-2/h14-18,20-22H,3-13H2,1-2H3/t16-,17+,18+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)OC,C19H36O5,pos_1_1proton1acetonitrile,344.256274252,VAGGDCACZPJMFS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
5052,1667,-1,,,,0.0,MS1_match,DCTLYFZHFGENCW-UUOKFMHZSA-N,"InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1",O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O,C10H13N4O9P,pos_1_1proton1ethylamine,364.042014626,DCTLYFZHFGENCW,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5053,1664,16,Alkaloids,Ornithine alkaloids,Polyamines,0.0,MS1_match,GLDOVTGHNKAZLK-UHFFFAOYSA-N,"InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3",CCCCCCCCCCCCCCCCCCO,C18H38O,pos_1_1proton2acetonitrile,270.292265836,GLDOVTGHNKAZLK,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5054,1662,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,UBQMBIFYXNOHMG-ITKZLYELSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C16H18O9,pos_1_1sodium,354.095082156,UBQMBIFYXNOHMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
5055,1662,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,YAPSBOBZXRDEJO-ZYOFXKKJSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21)/b5-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)O,C16H18O9,pos_1_1sodium,354.095082156,YAPSBOBZXRDEJO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
5056,1662,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5057,1662,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
5058,1662,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
5059,1662,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
5060,1662,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5061,1662,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
5062,1662,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
5063,1662,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1sodium,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
5064,1658,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ODHCTXKNWHHXJC-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)",O=C1CCC(C(=O)O)N1,C5H7NO3,pos_1_1proton,129.042593084,ODHCTXKNWHHXJC,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5065,1658,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WFOFKRKDDKGRIK-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)",O=C(O)C1CC(O)C=N1,C5H7NO3,pos_1_1proton,129.042593084,WFOFKRKDDKGRIK,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5066,1657,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.75245357,ISDB,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.509814262390137
5067,1652,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,PPPBOWXAOKXHBI-UHFFFAOYSA-N,"InChI=1S/C19H30O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10,14-18,20,22-24H,7-9H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1=O,C19H30O7,pos_1_1proton1ethylamine,370.1991533,PPPBOWXAOKXHBI,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
5068,1650,286,Fatty acids,Fatty acyls,Hydroxy-hydroperoxyeicosatrienoic acids,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1sodium,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
5069,1646,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.60336894,ISDB,WQGWDDDVZFFDIG-UHFFFAOYSA-N,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",Oc1cccc(O)c1O,C6H6O3,,126.031694052,WQGWDDDVZFFDIG,Shikimates and Phenylpropanoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,8.913475751876831
5070,1643,-1,,,,0.0,MS1_match,XNGIFLGASWRNHJ-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccccc1C(=O)O,C8H6O4,pos_1_1proton1acetonitrile,166.026608672,XNGIFLGASWRNHJ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5071,1643,-1,,,,0.0,MS1_match,VDVJGIYXDVPQLP-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)",O=C(O)c1ccc2c(c1)OCO2,C8H6O4,pos_1_1proton1acetonitrile,166.026608672,VDVJGIYXDVPQLP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5072,1643,-1,,,,0.0,MS1_match,KKEYFWRCBNTPAC-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccc(C(=O)O)cc1,C8H6O4,pos_1_1proton1acetonitrile,166.026608672,KKEYFWRCBNTPAC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5073,1643,-1,,,,0.0,MS1_match,AXBCRVXFVXYBFX-CGJGEUGISA-N,"InChI=1S/C21H22O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h4-11,16,20,23H,12H2,1-3H3/b5-4+/t16-,20+/m1/s1",COc1ccc([C@@H]2Oc3c(OC)cc(/C=C/C=O)cc3[C@H]2CO)cc1OC,C21H22O6,pos_2_2sodium,370.141638424,AXBCRVXFVXYBFX,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
5074,1643,-1,,,,0.0,MS1_match,OJQSYBOSDDVFNO-LXGOIASLSA-N,"InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/t9-,20-/m0/s1",Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)C(=O)[C@@H]1C2,C20H15NO8,pos_2_2proton1ammonium,397.07976644,OJQSYBOSDDVFNO,Polyketides,Polycyclic aromatic polyketides,Tetracyclines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5075,1642,45,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,HWMGTNOVUDIKRE-UWVGGRQHSA-N,"InChI=1S/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C13H16N2O5,pos_2MCH3CNNa,280.105921612,HWMGTNOVUDIKRE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
5076,1640,759,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,JAAYVMHPQAMBJS-UHFFFAOYSA-N,"InChI=1S/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3",COC(=O)c1cn(OC)c2ccccc12,C11H11NO3,pos_1_1proton,205.073893212,JAAYVMHPQAMBJS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5077,1639,125,Terpenoids,Steroids,Dipeptides,0.0,MS1_match,SITLTJHOQZFJGG-XPUUQOCRSA-N,"InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1",CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C10H18N2O5,pos_2MCH3CNNa,246.121571676,SITLTJHOQZFJGG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
5078,1639,125,Terpenoids,Steroids,Dipeptides,0.0,MS1_match,ZVDPYSVOZFINEE-BQBZGAKWSA-N,"InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1",CC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O,C10H18N2O5,pos_2MCH3CNNa,246.121571676,ZVDPYSVOZFINEE,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
5079,1637,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ammonium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5080,1637,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ammonium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5081,1636,-1,,,,0.5489485,ISDB,,,,,,,TUMYWQSLAQAIDJ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.195794105529785
5082,1633,18,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.3387849,ISDB,,,,,,,RVSJNDKZLRQIIG,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.3551396131515503
5083,1632,19,Fatty acids,Sphingolipids,Sphingoid bases,0.6705781,ISDB,,,,,,,XCADPUVJDQXSTQ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.682312488555908
5084,1631,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.0,MS1_match,QUHBMPWUMIMBBG-VPKAFMRMSA-N,"InChI=1S/C19H24O8/c1-7-4-17-6-18(7,26)10(21)3-9(17)19-5-8(20)13(22)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10-,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O8,pos_1_1proton1isopropanol,380.147117728,QUHBMPWUMIMBBG,Terpenoids,Diterpenoids,Gibberellins,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
5085,1631,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.0,MS1_match,QUHBMPWUMIMBBG-VPKAFMRMSA-N,"InChI=1S/C19H24O8/c1-7-4-17-6-18(7,26)10(21)3-9(17)19-5-8(20)13(22)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10-,11+,12+,13-,16-,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O8,pos_1_1proton1isopropanol,380.147117728,QUHBMPWUMIMBBG,Terpenoids,Diterpenoids,Gibberellins,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
5086,1625,723,Shikimates and Phenylpropanoids,Lignans,Neolignans,0.0,MS1_match,NVVRMRVCLWOKDH-UHFFFAOYSA-N,"InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3",COc1cc(C(O)C(CO)Oc2c(OC)cc(C(O)C(O)CO)cc2OC)ccc1O,C21H28O10,pos_1_1proton1methanol,440.1682470959999,NVVRMRVCLWOKDH,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5087,1624,-1,,,,0.0,MS1_match,WLWAYPFRKDSFCL-CNMJWYMJSA-N,"InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1",COc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O,C31H40O15,pos_2_1iron,652.23672058,WLWAYPFRKDSFCL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5088,1622,57,Amino acids and Peptides,Phenylpropanoids (C6-C3),Polyamines,0.0,MS1_match,FERSMFQBWVBKQK-CXTTVELOSA-N,"InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1",CC(C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,C16H27NO11,pos_1_1proton1methanol,409.1584106839998,FERSMFQBWVBKQK,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
5089,1621,16,Alkaloids,Ornithine alkaloids,Polyamines,0.65453625,ISDB,FONIWJIDLJEJTL-UHFFFAOYSA-N,"InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)",CC(=O)NCCCCNCCCN,C9H21N3O,,187.168462292,FONIWJIDLJEJTL,Alkaloids,Ornithine alkaloids,Polyamines,Phaseolus vulgaris,825707.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Phaseolus'],['Phaseolus vulgaris'],4,3,8.118144989013672
5090,1619,-1,,,,0.0,MS1_match,UFOFLILZAYNLQQ-NHPWUDTJSA-N,"InChI=1S/C26H33N3O4/c30-20-8-10-26-11-9-24(31)27-12-1-2-13-28-14-3-15-29(18-28)25(32)7-5-19-4-6-22(21(26)16-19)33-23(26)17-20/h4-7,9,11,16,20,23,30H,1-3,8,10,12-15,17-18H2,(H,27,31)/b7-5+,11-9+/t20-,23+,26-/m0/s1",O=C1/C=C/[C@]23CC[C@H](O)C[C@H]2Oc2ccc(cc23)/C=C/C(=O)N2CCCN(CCCCN1)C2,C26H33N3O4,pos_1_1sodium1acetonitrile,451.247106536,UFOFLILZAYNLQQ,Alkaloids,Ornithine alkaloids,Polyamines,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0
5091,1618,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,GPMDJOOLATZDQL-OTNWBXTQSA-N,"InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1",C[S+]([O-])CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO10S3,pos_1_1proton1ethylamine,493.111009192,GPMDJOOLATZDQL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5092,1614,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1sodium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
5093,1614,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1sodium,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
5094,1614,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5095,1614,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5096,1614,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1sodium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
5097,1614,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1sodium,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
5098,1614,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5099,1614,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5100,1614,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
5101,1614,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5102,1614,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5103,1614,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1sodium,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
5104,1612,-1,,,,0.33656648,ISDB,OMHJQGZJZUFMMT-AJHRVBBASA-N,"InChI=1S/C27H34O3/c28-19-11-8-17(9-12-19)6-4-2-1-3-5-7-20-21-14-15-22-23(27(29)30)13-10-18-16-24(20)26(21)25(18)22/h8-15,18,20-26,28H,1-7,16H2,(H,29,30)/t18-,20-,21-,22+,23-,24+,25-,26-/m1/s1",O=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCCCCCc4ccc(O)cc4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43,C27H34O3,,406.250794948,OMHJQGZJZUFMMT,,,,Beilschmiedia ferruginea,6025446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Beilschmiedia'],['Beilschmiedia ferruginea'],4,0,5.346265912055969
5105,1611,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5106,1611,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5107,1611,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
5108,1611,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
5109,1611,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5110,1611,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5111,1611,-1,,,,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_2MHNH3,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
5112,1611,-1,,,,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_2MHNH3,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
5113,1610,89,Amino acids and Peptides,Coumarins,Simple phenolic acids,0.0,MS1_match,CFFZDZCDUFSOFZ-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",O=C(O)Cc1ccc(O)c(O)c1,C8H8O4,pos_1_1proton1acetonitrile,168.042258736,CFFZDZCDUFSOFZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5114,1610,89,Amino acids and Peptides,Coumarins,Simple phenolic acids,0.0,MS1_match,IGMNYECMUMZDDF-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",O=C(O)Cc1cc(O)ccc1O,C8H8O4,pos_1_1proton1acetonitrile,168.042258736,IGMNYECMUMZDDF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5115,1608,-1,,,,0.4326456,ISDB,VRJYLVZCUCQVBL-CCEZHUSRSA-N,"InChI=1S/C16H13NO2/c1-19-15(11-7-3-2-4-8-11)14-12-9-5-6-10-13(12)17-16(14)18/h2-10H,1H3,(H,17,18)/b15-14+",CO/C(=C1/C(=O)Nc2ccccc21)c1ccccc1,C16H13NO2,,251.094628656,VRJYLVZCUCQVBL,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis costata,3932101.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis costata'],6,0,7.730582356452942
5116,1607,45,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1proton1ammonium,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5
5117,1605,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,UBMDAKWARMURDL-FNORWQNLSA-N,"InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+",COc1cc(/C=C/C(=O)NCCCCNC(=N)N)ccc1O,C15H22N4O3,pos_1_1sodium,306.169190564,UBMDAKWARMURDL,Alkaloids,Ornithine alkaloids,Polyamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
5118,1602,-1,,,,0.0,MS1_match,UBQMBIFYXNOHMG-ITKZLYELSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C16H18O9,pos_1_1proton1ethylamine,354.095082156,UBQMBIFYXNOHMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5119,1602,-1,,,,0.0,MS1_match,YAPSBOBZXRDEJO-ZYOFXKKJSA-N,"InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21)/b5-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)O,C16H18O9,pos_1_1proton1ethylamine,354.095082156,YAPSBOBZXRDEJO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5120,1602,-1,,,,0.0,MS1_match,NUZMLNQKLRRREC-SSZWKKLZSA-N,"InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1",COc1cc(C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O9,pos_1_1proton1acetonitrile,358.1263822839999,NUZMLNQKLRRREC,Polyketides,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5121,1602,-1,,,,0.0,MS1_match,KVKJZZMEYYZNDI-CKMVWSRUSA-N,"InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15?/m1/s1",O=C(O)c1c[nH]c2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C15H17NO8,pos_1_1proton1isopropanol,339.095416504,KVKJZZMEYYZNDI,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5122,1602,-1,,,,0.0,MS1_match,KVKJZZMEYYZNDI-ZHZXCYKASA-N,"InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15-/m1/s1",O=C(O)c1c[nH]c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C15H17NO8,pos_1_1proton1isopropanol,339.095416504,KVKJZZMEYYZNDI,,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0
5123,1602,-1,,,,0.0,MS1_match,VZZSVZUINKFSIE-UHFFFAOYSA-N,"InChI=1S/C15H17NO8/c17-5-10-11(19)12(20)13(21)15(23-10)24-14(22)8-4-16-9-3-6(18)1-2-7(8)9/h1-4,10-13,15-21H,5H2",O=C(OC1OC(CO)C(O)C(O)C1O)c1c[nH]c2cc(O)ccc12,C15H17NO8,pos_1_1proton1isopropanol,339.095416504,VZZSVZUINKFSIE,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5124,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5125,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5126,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5127,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
5128,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5129,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5130,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5131,1602,-1,,,,0.0,MS1_match,CWVRJTMFETXNAD-JUHZACGLSA-N,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,CWVRJTMFETXNAD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
5132,1602,-1,,,,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5133,1602,-1,,,,0.0,MS1_match,SGTCGCCQZOUMJJ-YMILTQATSA-N,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H18O9,pos_1_1proton1ethylamine,354.0950821559999,SGTCGCCQZOUMJJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5134,1600,194,,,,0.0,MS1_match,UOEFDXYUEPHESS-SYHAXYEDSA-N,"InChI=1S/C9H18O6/c1-4(2)14-9-8(13)7(12)6(11)5(3-10)15-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8-,9-/m1/s1",CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C9H18O6,pos_1_1proton1isopropanol,222.110338296,UOEFDXYUEPHESS,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5135,1598,34,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,NSHPHXHGRHSMIK-JRIKCGFMSA-N,"InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1",C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2,C20H29NO5S,pos_2MCa,395.176644028,NSHPHXHGRHSMIK,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5136,1597,114,Polyketides,Phloroglucinols,Acyl phloroglucinols,0.21083225,ISDB,JINZJFKZMGSFPI-UHFFFAOYSA-N,"InChI=1S/C25H28O10/c1-10(2)5-16(28)18-22(32)12(20(30)14(8-26)24(18)34)7-13-21(31)15(9-27)25(35)19(23(13)33)17(29)6-11(3)4/h8-11,30-35H,5-7H2,1-4H3",CC(C)CC(=O)c1c(O)c(C=O)c(O)c(Cc2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O)c1O,C25H28O10,,488.168247096,JINZJFKZMGSFPI,Polyketides,Phloroglucinols,Acyl phloroglucinols,Eucalyptus saligna,422184.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Myrtales'],['Myrtaceae'],['Eucalypteae'],['Eucalyptus'],['Eucalyptus saligna'],4,3,6.343329012393951
5137,1595,146,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,KCSCTOANDBOIGV-PMLUYZPCSA-N,"InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30-/m0/s1",CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C,C30H52O2,pos_1_1proton1acetonitrile,444.396730904,KCSCTOANDBOIGV,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5138,1593,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.26220918,ISDB,JTEDVYBZBROSJT-UHFFFAOYSA-N,"InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)",O=C(O)CCCc1c[nH]c2ccccc12,C12H13NO2,,203.094628656,JTEDVYBZBROSJT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Tropaeolum majus,948930.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Tropaeolaceae'],['Unknown'],['Tropaeolum'],['Tropaeolum majus'],5,3,7.548836708068848
5139,1592,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,RDBVQLRPLJFYBG-UHFFFAOYSA-N,"InChI=1S/C18H21N5O5/c1-27-11-5-3-2-4-10(11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)",COc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,C18H21N5O5,pos_2MFe,387.1542687719999,RDBVQLRPLJFYBG,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5140,1592,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,YUPMHVHUPBAVAS-UHFFFAOYSA-N,"InChI=1S/C18H21N5O5/c1-27-11-4-2-3-10(5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)",COc1cccc(CNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)c1,C18H21N5O5,pos_2MFe,387.1542687719999,YUPMHVHUPBAVAS,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5141,1592,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,WZYAUKMTQSILGU-UHFFFAOYSA-N,"InChI=1S/C21H28O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h13-15,24H,2,4-11H2,1,3H3",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)OCC,C21H28O5,pos_1_minus1proton1iron,360.1936739959999,WZYAUKMTQSILGU,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5142,1592,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,FGSSZPPPKWMFHU-UHFFFAOYSA-N,"InChI=1S/C21H28O5/c1-10-7-20-8-11(10)5-6-12(20)21-9-18(2,3)16(24)19(4,17(25)26-21)14(21)13(20)15(22)23/h11-14,16,24H,1,5-9H2,2-4H3,(H,22,23)",C=C1CC23CC1CCC2C12CC(C)(C)C(O)C(C)(C(=O)O1)C2C3C(=O)O,C21H28O5,pos_1_minus1proton1iron,360.1936739959999,FGSSZPPPKWMFHU,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5143,1592,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,HXXWOTACTCHYKM-BZIKKZRNSA-N,"InChI=1S/C14H26N2O8S2/c15-7(13(21)22)6-25-4-2-1-3-9(16-23)26-14-12(20)11(19)10(18)8(5-17)24-14/h7-8,10-12,14,17-20,23H,1-6,15H2,(H,21,22)/b16-9-/t7-,8+,10+,11-,12+,14-/m0/s1",N[C@@H](CSCCCC/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O,C14H26N2O8S2,pos_1_1proton,414.113057792,HXXWOTACTCHYKM,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca vesicaria,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
5144,1592,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,HXXWOTACTCHYKM-BZIKKZRNSA-N,"InChI=1S/C14H26N2O8S2/c15-7(13(21)22)6-25-4-2-1-3-9(16-23)26-14-12(20)11(19)10(18)8(5-17)24-14/h7-8,10-12,14,17-20,23H,1-6,15H2,(H,21,22)/b16-9-/t7-,8+,10+,11-,12+,14-/m0/s1",N[C@@H](CSCCCC/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O,C14H26N2O8S2,pos_1_1proton,414.113057792,HXXWOTACTCHYKM,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
5145,1591,-1,,,,0.0,MS1_match,WUUGFSXJNOTRMR-UHFFFAOYSA-N,"InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)",CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,C11H15N5O3S,pos_2MK,297.08956034,WUUGFSXJNOTRMR,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5146,1589,506,Shikimates and Phenylpropanoids,,,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_2_2sodium,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5
5147,1588,186,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.2194891,ISDB,CWWWWJZMLMUDIM-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c1-14-8-4-2-3-7-9(8)6(5-11-7)10(12)13/h2-5,11H,1H3,(H,12,13)",COc1cccc2[nH]cc(C(=O)O)c12,C10H9NO3,,191.058243148,CWWWWJZMLMUDIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.37795639038086
5148,1586,-1,,,,0.0,MS1_match,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,pos_2MFe,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5149,1582,102,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.0,MS1_match,OCWLYWIFNDCWRZ-UHFFFAOYSA-N,"InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3",CCC(C)C(=O)OC,C6H12O2,pos_1_1proton1ammonium,116.083729624,OCWLYWIFNDCWRZ,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5150,1580,167,Amino acids and Peptides,Small peptides,Dipeptides,0.37756082,ISDB,,,,,,,GXMZPUMFGLAAMQ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.51024329662323
5151,1579,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,VYKLRWGPNUVKNC-IRIVYCKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1",CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
5152,1579,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,VYKLRWGPNUVKNC-HNSJSBKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
5153,1579,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,KPQMCAKZRXOZLB-ZOLRFCATSA-N,"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O,C13H20O3,pos_2MFe,224.1412445,KPQMCAKZRXOZLB,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0
5154,1577,19,Fatty acids,Sphingolipids,Sphingoid bases,0.834695,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.838779926300049
5155,1577,19,Fatty acids,Sphingolipids,Sphingoid bases,0.834695,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.838779926300049
5156,1577,19,Fatty acids,Sphingolipids,Sphingoid bases,0.834695,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.838779926300049
5157,1576,-1,,,,0.73705614,ISDB,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,8.948224544525146
5158,1574,-1,,,,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1sodium,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
5159,1574,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_1_1sodium,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5160,1574,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_1_1sodium,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5161,1572,-1,,,,0.0,MS1_match,SOPNAJGCRZOBBZ-UHFFFAOYSA-N,"InChI=1S/C8H15NO2S2/c1-3-11-8(12)9-6-4-5-7-13(2)10/h5,7H,3-4,6H2,1-2H3,(H,9,12)",CCOC(S)=NCCC=C[S+](C)[O-],C8H15NO2S2,pos_1_1proton1isopropanol,221.05442072,SOPNAJGCRZOBBZ,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5162,1571,536,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ammonium,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5163,1571,536,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ammonium,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
5164,1571,536,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ammonium,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
5165,1571,536,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,XQZVZULJKVALRI-UHFFFAOYSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3",C[S+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1ethylamine,205.0595061,XQZVZULJKVALRI,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
5166,1571,536,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,0.0,MS1_match,XQZVZULJKVALRI-LBPRGKRZSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1",C[S@+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1ethylamine,205.0595061,XQZVZULJKVALRI,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
5167,1569,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,QDZNKMGEHAHOTA-UHFFFAOYSA-N,"InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)",CSCCCCCCC(=O)C(=O)O,C9H16O3S,pos_1_1proton1methanol,204.082015372,QDZNKMGEHAHOTA,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5168,1569,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,GRUGZHAOXOPASC-UHFFFAOYSA-N,"InChI=1S/C7H12O3S/c1-11-5-3-2-4-6(8)7(9)10/h2-5H2,1H3,(H,9,10)",CSCCCCC(=O)C(=O)O,C7H12O3S,pos_1_1proton1isopropanol,176.050715244,GRUGZHAOXOPASC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5169,1568,46,Alkaloids,Fatty acyls,Hydrocarbons,0.38433447,ISDB,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,7.537337899208069
5170,1568,46,Alkaloids,Fatty acyls,Hydrocarbons,0.38433447,ISDB,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.537337899208069
5171,1566,-1,,,,0.0,MS1_match,XKHCEDYSKNATME-YSTUJMKBSA-N,"InChI=1S/C26H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h4-5,7-8,10-11,18-20,22H,3,6,9,12-17,21,23H2,1-2H3,(H,27,28)/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,C26H39NO2,pos_2_2proton1acetonitrile,397.298079488,XKHCEDYSKNATME,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
5172,1565,625,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.42123023,ISDB,AUJXJFHANFIVKH-UHFFFAOYSA-N,"InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3",COC(=O)C=Cc1ccc(O)c(OC)c1,C11H12O4,,208.073558864,AUJXJFHANFIVKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,9.184920907020569
5173,1564,-1,,,,0.0,MS1_match,LGJMUZUPVCAVPU-HRJGVYIJSA-N,"InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H52O,pos_1_minus1proton2sodium,416.4018162839999,LGJMUZUPVCAVPU,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5174,1564,-1,,,,0.0,MS1_match,LGJMUZUPVCAVPU-SVORYWJGSA-N,"InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22?,23+,24?,25?,26?,27?,28+,29-/m0/s1",CC[C@@H](CC[C@H](C)C1CCC2C3CCC4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C)C(C)C,C29H52O,pos_1_minus1proton2sodium,416.401816284,LGJMUZUPVCAVPU,Terpenoids,Steroids,Cholestane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5175,1564,-1,,,,0.0,MS1_match,LGJMUZUPVCAVPU-HRJGVYIJSA-N,"InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H52O,pos_1_minus1proton2sodium,416.4018162839999,LGJMUZUPVCAVPU,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5176,1564,-1,,,,0.0,MS1_match,LGJMUZUPVCAVPU-SVORYWJGSA-N,"InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22?,23+,24?,25?,26?,27?,28+,29-/m0/s1",CC[C@@H](CC[C@H](C)C1CCC2C3CCC4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C)C(C)C,C29H52O,pos_1_minus1proton2sodium,416.401816284,LGJMUZUPVCAVPU,Terpenoids,Steroids,Cholestane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5177,1564,-1,,,,0.0,MS1_match,IJSLGIMUXIRGLK-UNOJTMJMSA-N,"InChI=1S/C29H52O/c1-20(2)22(16-19-30)10-9-21(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h20-27,30H,6-19H2,1-5H3/t21-,22+,23?,24+,25-,26+,27+,28+,29-/m1/s1",CC(C)[C@H](CCO)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C,C29H52O,pos_1_minus1proton2sodium,416.4018162839999,IJSLGIMUXIRGLK,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5178,1564,-1,,,,0.0,MS1_match,IJSLGIMUXIRGLK-UNOJTMJMSA-N,"InChI=1S/C29H52O/c1-20(2)22(16-19-30)10-9-21(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h20-27,30H,6-19H2,1-5H3/t21-,22+,23?,24+,25-,26+,27+,28+,29-/m1/s1",CC(C)[C@H](CCO)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C,C29H52O,pos_1_minus1proton2sodium,416.4018162839999,IJSLGIMUXIRGLK,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5179,1563,638,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,OWNLLILEAVFEFO-UHFFFAOYSA-N,"InChI=1S/C17H34O4/c1-21-17(20)14-10-5-3-2-4-8-12-16(19)13-9-6-7-11-15-18/h16,18-19H,2-15H2,1H3",COC(=O)CCCCCCCCC(O)CCCCCCO,C17H34O4,pos_1_1proton1acetonitrile,302.245709568,OWNLLILEAVFEFO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5180,1562,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_1_1proton,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5181,1560,19,Fatty acids,Sphingolipids,Sphingoid bases,0.0,MS1_match,CQKNELOTFUSOTP-HMTIOLNVSA-N,"InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+/t16-,17+,18-/m0/s1",CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H](N)CO,C18H37NO3,pos_2MCa,315.277344044,CQKNELOTFUSOTP,Fatty acids,Sphingolipids,Sphingoid bases,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5182,1559,420,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,UBMDAKWARMURDL-FNORWQNLSA-N,"InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+",COc1cc(/C=C/C(=O)NCCCCNC(=N)N)ccc1O,C15H22N4O3,pos_1_1sodium,306.169190564,UBMDAKWARMURDL,Alkaloids,Ornithine alkaloids,Polyamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5183,1558,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5184,1558,-1,,,,0.0,MS1_match,DJOJDHGQRNZXQQ-AWEZNQCLSA-N,"InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1",COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,C16H14O5,pos_1_1proton1dmso,286.084123548,DJOJDHGQRNZXQQ,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5185,1558,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5186,1558,-1,,,,0.0,MS1_match,VCWMRQDBPZKXKG-DXNLKLAMSA-N,"InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,VCWMRQDBPZKXKG,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5187,1558,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5188,1558,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
5189,1558,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5190,1558,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5191,1558,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5192,1558,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
5193,1558,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
5194,1558,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5195,1558,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
5196,1558,-1,,,,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5197,1558,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5198,1558,-1,,,,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5199,1558,-1,,,,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5200,1558,-1,,,,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5201,1558,-1,,,,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5202,1556,118,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,LQJKLTWHJMDOQD-UHFFFAOYSA-N,"InChI=1S/C31H53NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31(33)32-29-30-26-23-22-24-27-30/h9-10,22-24,26-27H,2-8,11-21,25,28-29H2,1H3,(H,32,33)",CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCc1ccccc1,C31H53NO,pos_1_1proton1methanol,455.412715316,LQJKLTWHJMDOQD,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
5203,1553,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.0,MS1_match,MBDOYVRWFFCFHM-SNAWJCMRSA-N,"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+",CCC/C=C/C=O,C6H10O,pos_1_1proton1dmso,98.07316494,MBDOYVRWFFCFHM,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5204,1552,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.32250968,ISDB,GUAFOGOEJLSQBT-UHFFFAOYSA-N,"InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3",COc1cc2ccc(=O)oc2cc1OC,C11H10O4,,206.0579088,GUAFOGOEJLSQBT,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.790038704872131
5205,1551,482,Alkaloids,Pseudoalkaloids,pteridine alkaloids,0.0,MS1_match,JUVIOZPCNVVQFO-HBGVWJBISA-N,"InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1",C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,C23H22O6,pos_1_1proton1dmso,394.141638424,JUVIOZPCNVVQFO,Shikimates and Phenylpropanoids,Isoflavonoids,Rotenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5206,1550,-1,,,,0.20106135,ISDB,QIVLWPIJESKEMW-JHJDZIRVSA-N,"InChI=1S/C37H60O5/c1-25(17-23-41-27(3)38)12-14-29-26(2)13-15-30-35(29,7)19-11-20-36(30,8)32(39)42-37(9)21-10-18-34(6)22-16-28(24-31(34)37)33(4,5)40/h17,28-31,40H,2,10-16,18-24H2,1,3-9H3/b25-17+/t28-,29+,30-,31-,34-,35-,36+,37-/m1/s1",C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O[C@]2(C)CCC[C@]3(C)CC[C@@H](C(C)(C)O)C[C@H]32)[C@H]1CC/C(C)=C/COC(C)=O,C37H60O5,,584.4440750199999,QIVLWPIJESKEMW,Terpenoids,Diterpenoids,Labdane diterpenoids,Pinalia japonica,3979206.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Orchidaceae'],['Podochileae'],['Conchidium'],['Conchidium japonicum'],4,0,4.804245412349701
5207,1550,-1,,,,0.20106135,ISDB,QIVLWPIJESKEMW-JHJDZIRVSA-N,"InChI=1S/C37H60O5/c1-25(17-23-41-27(3)38)12-14-29-26(2)13-15-30-35(29,7)19-11-20-36(30,8)32(39)42-37(9)21-10-18-34(6)22-16-28(24-31(34)37)33(4,5)40/h17,28-31,40H,2,10-16,18-24H2,1,3-9H3/b25-17+/t28-,29+,30-,31-,34-,35-,36+,37-/m1/s1",C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O[C@]2(C)CCC[C@]3(C)CC[C@@H](C(C)(C)O)C[C@H]32)[C@H]1CC/C(C)=C/COC(C)=O,C37H60O5,,584.4440750199999,QIVLWPIJESKEMW,Terpenoids,Diterpenoids,Labdane diterpenoids,Conchidium japonicum,3979206.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Orchidaceae'],['Podochileae'],['Conchidium'],['Conchidium japonicum'],4,0,4.804245412349701
5208,1547,-1,,,,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1potassium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5209,1547,-1,,,,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1potassium,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5210,1546,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5211,1546,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5212,1546,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5213,1546,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5214,1546,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,OLNJUISKUQQNIM-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",O=Cc1c[nH]c2ccccc12,C9H7NO,pos_1_1proton,145.052763844,OLNJUISKUQQNIM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5215,1545,526,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Simple oxindole alkaloids,0.0,MS1_match,ZGTUSQAQXWSMDW-UHFFFAOYSA-N,"InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-3,10H,4H2,(H,9,11)",O=C1Cc2cc(O)ccc2N1,C8H7NO2,pos_1_1proton1methanol,149.047678464,ZGTUSQAQXWSMDW,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
5216,1539,-1,,,,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1proton1ethylamine,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
5217,1538,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.31232035,ISDB,IZRINGWNLKDKBD-UHFFFAOYSA-N,"InChI=1S/C14H18O3/c1-6-9(2)7-10(3)13-8-12(15)11(4)14(16-5)17-13/h6-8H,1-5H3",CC=C(C)C=C(C)c1cc(=O)c(C)c(OC)o1,C14H18O3,,234.125594436,IZRINGWNLKDKBD,Polyketides,Cyclic polyketides,4-pyrone derivatives,Ercolania viridis,431610.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Gastropoda'],['Sacoglossa'],['Limapontiidae'],['Unknown'],['Ercolania'],['Ercolania viridis'],2,0,3.249281406402588
5218,1538,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.31232035,ISDB,IZRINGWNLKDKBD-UHFFFAOYSA-N,"InChI=1S/C14H18O3/c1-6-9(2)7-10(3)13-8-12(15)11(4)14(16-5)17-13/h6-8H,1-5H3",CC=C(C)C=C(C)c1cc(=O)c(C)c(OC)o1,C14H18O3,,234.125594436,IZRINGWNLKDKBD,Polyketides,Cyclic polyketides,4-pyrone derivatives,Ercolania funerea,431610.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Gastropoda'],['Sacoglossa'],['Limapontiidae'],['Unknown'],['Ercolania'],['Ercolania viridis'],2,0,3.249281406402588
5219,1537,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_1_1potassium,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5220,1536,309,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,0.0,MS1_match,NSFSLUUZQIAOOX-LDCXZXNSSA-N,"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C,C35H36N4O5,pos_1_1proton,592.268570252,NSFSLUUZQIAOOX,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
5221,1535,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1proton1ammonium,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
5222,1535,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,ILUJQPXNXACGAN-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccccc1C(=O)O,C8H8O3,pos_1_1proton1ammonium,152.047344116,ILUJQPXNXACGAN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
5223,1535,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1proton1ammonium,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5224,1535,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1proton1ammonium,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
5225,1535,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,CCVYRRGZDBSHFU-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,CCVYRRGZDBSHFU,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5226,1535,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5227,1535,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5
5228,1535,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
5229,1535,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1proton1ammonium,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5
5230,1533,671,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5
5231,1533,671,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,0.0,MS1_match,CXQWRCVTCMQVQX-GJZGRUSLSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1",O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5
5232,1533,671,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5233,1533,671,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5
5234,1531,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.7419358,ISDB,PORPGKSIWVNTJC-XTEVQFBVSA-N,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-15H,2-7,16-17H2,1H3,(H,19,20)/b9-8?,11-10?,13-12?,15-14+",CCCCCCCC=CC=CC=C/C=C/CCC(=O)O,C18H28O2,,276.208930136,PORPGKSIWVNTJC,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Ixora chinensis,319890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora chinensis'],4,2,7.967743158340454
5235,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Oryza sativa,709894.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Poales'],['Poaceae'],['Oryzeae'],['Oryza'],['Oryza sativa'],4,0,5.105079889297485
5236,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Glycyrrhiza glabra,554264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Galegeae'],['Glycyrrhiza'],['Glycyrrhiza glabra'],4,0,5.105079889297485
5237,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Ononis repens,1047599.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Trifolieae'],['Ononis'],['Ononis repens'],4,0,5.105079889297485
5238,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BAHRDPFUSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11?,35-21+,36-22?,37-27?,38-28?,39-29?,40-30?",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=C/C=C(\C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Pyrus communis,972654.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Maleae'],['Pyrus'],['Pyrus communis'],4,0,5.105079889297485
5239,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Mangifera indica,807634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Anacardiaceae'],['Unknown'],['Mangifera'],['Mangifera indica'],4,0,5.105079889297485
5240,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Prunus persica,259054.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus persica'],4,0,5.105079889297485
5241,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Prunus armeniaca,217632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus armeniaca'],4,0,5.105079889297485
5242,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Cucumis melo,1006256.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Cucurbitales'],['Cucurbitaceae'],['Benincaseae'],['Cucumis'],['Cucumis melo'],4,0,5.105079889297485
5243,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Citrus paradisi,3942423.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Citrus'],['Citrus aurantium'],4,0,5.105079889297485
5244,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BAHRDPFUSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11?,35-21+,36-22?,37-27?,38-28?,39-29?,40-30?",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=C/C=C(\C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,0,5.105079889297485
5245,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Olea europaea,23729.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Oleaceae'],['Oleeae'],['Olea'],['Olea europaea'],4,0,5.105079889297485
5246,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,0,5.105079889297485
5247,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BHLJUDRVSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Solanum tuberosum,494835.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum tuberosum'],4,0,5.105079889297485
5248,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Hibiscus syriacus,930407.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Malvaceae'],['Unknown'],['Hibiscus'],['Hibiscus syriacus'],4,0,5.105079889297485
5249,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,5.105079889297485
5250,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-UHFFFAOYSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Crocus sativus,542824.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Iridaceae'],['Croceae'],['Crocus'],['Crocus sativus'],4,0,5.105079889297485
5251,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BAHRDPFUSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11?,35-21+,36-22?,37-27?,38-28?,39-29?,40-30?",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=C/C=C(\C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Dracaena draco,107686.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Asparagaceae'],['Unknown'],['Dracaena'],['Dracaena draco'],4,0,5.105079889297485
5252,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BAHRDPFUSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11?,35-21+,36-22?,37-27?,38-28?,39-29?,40-30?",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=C/C=C(\C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Diospyros kaki,352883.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros kaki'],4,0,5.105079889297485
5253,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BAHRDPFUSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11?,35-21+,36-22?,37-27?,38-28?,39-29?,40-30?",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=C/C=C(\C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Celastrus orbiculatus,56757.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Celastrales'],['Celastraceae'],['Unknown'],['Celastrus'],['Celastrus orbiculatus'],4,0,5.105079889297485
5254,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Zea mays,605194.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Poales'],['Poaceae'],['Andropogoneae'],['Zea'],['Zea mays'],4,0,5.105079889297485
5255,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BAHRDPFUSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11?,35-21+,36-22?,37-27?,38-28?,39-29?,40-30?",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=C/C=C(\C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Rosa pomifera,1091505.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Unknown'],['Rosa'],['Rosa villosa'],4,0,5.105079889297485
5256,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Pisum sativum,359905.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Pisum'],['Pisum sativum'],4,0,5.105079889297485
5257,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-BAHRDPFUSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11?,35-21+,36-22?,37-27?,38-28?,39-29?,40-30?",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=C/C=C(\C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Rosa villosa,1091505.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Unknown'],['Rosa'],['Rosa villosa'],4,0,5.105079889297485
5258,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-KEKOKYSKSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Dovyalis,196514.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Salicaceae'],['Flacourtieae'],['Dovyalis'],['Unknown'],4,0,5.105079889297485
5259,1530,-1,,,,0.27626997,ISDB,YVLPJIGOMTXXLP-UHFFFAOYSA-N,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,C40H64,,544.500802048,YVLPJIGOMTXXLP,Terpenoids,Carotenoids (C40),"Carotenoids (C40, Ψ-Ψ)",Passiflora edulis,183517.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Passifloraceae'],['Unknown'],['Passiflora'],['Passiflora edulis'],4,0,5.105079889297485
5260,1529,418,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.6338617,ISDB,CQKNELOTFUSOTP-HMTIOLNVSA-N,"InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+/t16-,17+,18-/m0/s1",CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H](N)CO,C18H37NO3,,315.277344044,CQKNELOTFUSOTP,Fatty acids,Sphingolipids,Sphingoid bases,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.035446882247925
5261,1528,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_1_1potassium,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5262,1527,21,Terpenoids,Apocarotenoids,Megastigmanes,0.50816786,ISDB,UWWCASOGCPOGJP-BQYQJAHWSA-N,"InChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8H,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)C=CCC1(C)C,C13H18O,,190.135765196,UWWCASOGCPOGJP,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,2,7.0326714515686035
5263,1526,816,Alkaloids,Pseudoalkaloids,Purine alkaloids,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_1_1sodium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5264,1526,816,Alkaloids,Pseudoalkaloids,Purine alkaloids,0.0,MS1_match,MVMBTNNVZQRZQT-UPHATXTLSA-N,"InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13+,14+,15+,16+,17-,20-,21-/m0/s1",C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C21H31N5O10,pos_1_1sodium,513.207092192,MVMBTNNVZQRZQT,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5265,1525,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.7341423,ISDB,SKOJWJADWCAPSY-FGZHOGPDSA-N,"InChI=1S/C23H48NO7P/c1-20(2)14-12-10-8-7-9-11-13-15-21(3)23(26)29-18-22(25)19-31-32(27,28)30-17-16-24(4,5)6/h20-22,25H,7-19H2,1-6H3/t21-,22-/m1/s1",CC(C)CCCCCCCCC[C@@H](C)C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C23H48NO7P,,481.316839506,SKOJWJADWCAPSY,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Stelletta,662723.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Tetractinellida'],['Ancorinidae'],['Unknown'],['Stelletta'],['Unknown'],2,3,6.4365692138671875
5266,1524,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus unguiculatus,362065.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus unguiculatus'],1,3,3.409791350364685
5267,1524,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-ALQDXPNJSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13?,19-14+,28-15?,29-16+,30-18?,31-20+,36-24-",CC(C#CC1=C(C)CC(O)CC1(C)C)=CC=CC(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)C1(C)CC(O)CC1(C)C,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus californianus,1025558.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus californianus'],1,3,3.409791350364685
5268,1524,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Fusinus perplexus,2898055.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Gastropoda'],['Neogastropoda'],['Fasciolariidae'],['Unknown'],['Fusinus'],['Fusinus perplexus'],1,3,3.409791350364685
5269,1524,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Patiria pectinifera,977093.0,['Eukaryota'],['Metazoa'],['Echinodermata'],['Asteroidea'],['Valvatida'],['Asterinidae'],['Unknown'],['Patiria'],['Patiria pectinifera'],1,3,3.409791350364685
5270,1524,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Asterias amurensis,721266.0,['Eukaryota'],['Metazoa'],['Echinodermata'],['Asteroidea'],['Forcipulatida'],['Asteriidae'],['Unknown'],['Asterias'],['Asterias amurensis'],1,3,3.409791350364685
5271,1524,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus edulis,499751.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus edulis'],1,3,3.409791350364685
5272,1524,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Styela clava,750983.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Styelidae'],['Unknown'],['Styela'],['Styela clava'],1,3,3.409791350364685
5273,1524,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Aplidium pliciferum,861221.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Polyclinidae'],['Unknown'],['Aplidium'],['Aplidium pliciferum'],1,3,3.409791350364685
5274,1524,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Botryllus schlosseri,487091.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Styelidae'],['Unknown'],['Botryllus'],['Botryllus schlosseri'],1,3,3.409791350364685
5275,1524,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Styela plicata,750985.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Styelidae'],['Unknown'],['Styela'],['Styela plicata'],1,3,3.409791350364685
5276,1524,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Halocynthia roretzi,672826.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Stolidobranchia'],['Pyuridae'],['Unknown'],['Halocynthia'],['Halocynthia roretzi'],1,3,3.409791350364685
5277,1524,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Magallana gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,3,3.409791350364685
5278,1524,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Crassostrea gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,3,3.409791350364685
5279,1524,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Mytilus coruscus,362065.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Mytilida'],['Mytilidae'],['Unknown'],['Mytilus'],['Mytilus unguiculatus'],1,3,3.409791350364685
5280,1524,37,Terpenoids,Diterpenoids,"Carotenoids (C40, β-κ)",0.22744784,ISDB,WSLGBPCJDUQFND-BBPSKTQQSA-N,"InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,C40H54O4,,598.402210208,WSLGBPCJDUQFND,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-κ)",Ciona intestinalis,744224.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Cionidae'],['Unknown'],['Ciona'],['Ciona intestinalis'],1,3,3.409791350364685
5281,1523,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1proton1ammonium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5282,1523,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ammonium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5283,1523,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ammonium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5284,1523,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ammonium,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5285,1523,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1proton1ammonium,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5286,1522,32,,,,0.0,MS1_match,YHHSONZFOIEMCP-UHFFFAOYSA-O,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",C[N+](C)(C)CCOP(=O)(O)O,C5H15NO4P+,pos_1_1proton,184.07332101009,YHHSONZFOIEMCP,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5287,1522,32,,,,0.0,MS1_match,YMDXZJFXQJVXBF-STHAYSLISA-N,"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1",C[C@@H]1O[C@@H]1P(=O)(O)O,C3H7O4P,pos_1_1proton1ethylamine,138.008195334,YMDXZJFXQJVXBF,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5288,1520,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.80475724,ISDB,NPTAQBFHUNRJAR-UHFFFAOYSA-N,"InChI=1S/C10H10N2OS/c13-12-10(14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,13H,5H2,(H,12,14)",ON=C(S)Cc1c[nH]c2ccccc12,C10H10N2OS,,206.05138394,NPTAQBFHUNRJAR,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.719028949737549
5289,1514,-1,,,,0.0,MS1_match,GXLQUHPXGLZNGE-UHFFFAOYSA-N,"InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O,C27H30O15,pos_1_1sodium,594.15847026,GXLQUHPXGLZNGE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5290,1514,-1,,,,0.0,MS1_match,QBRPMUNMCISYMM-KETMJRJWSA-N,"InChI=1S/C27H30O15/c28-7-15-19(32)23(36)25(38)27(42-15)39-8-16-20(33)22(35)24(37)26(41-16)18-12(31)6-14-17(21(18)34)11(30)5-13(40-14)9-1-3-10(29)4-2-9/h1-6,15-16,19-20,22-29,31-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C27H30O15,pos_1_1sodium,594.15847026,QBRPMUNMCISYMM,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0
5291,1514,-1,,,,0.0,MS1_match,SFNFQCXADNWOCI-KETMJRJWSA-N,"InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(41-15)18-12(31)6-14-17(21(18)34)11(30)5-13(40-14)9-1-3-10(4-2-9)39-27-25(38)23(36)20(33)16(8-29)42-27/h1-6,15-16,19-20,22-29,31-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1",O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C27H30O15,pos_1_1sodium,594.15847026,SFNFQCXADNWOCI,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
5292,1514,-1,,,,0.0,MS1_match,ZCSDEGFPWXFQLB-WRHRXROUSA-N,"InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,ZCSDEGFPWXFQLB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
5293,1514,-1,,,,0.0,MS1_match,ZCSDEGFPWXFQLB-SFIZVBBHSA-N,"InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15+,17+,19-,20-,21+,22-,23-,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,ZCSDEGFPWXFQLB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5294,1514,-1,,,,0.0,MS1_match,SOVOSNMYOLGARG-UHFFFAOYSA-N,"InChI=1S/C27H30O15/c1-9-17(30)20(33)23(36)26(39-9)38-8-15-18(31)21(34)24(37)27(42-15)40-12-6-13(29)16-14(7-12)41-25(22(35)19(16)32)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-21,23-24,26-31,33-37H,8H2,1H3",CC1OC(OCC2OC(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O,C27H30O15,pos_1_1sodium,594.15847026,SOVOSNMYOLGARG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5295,1514,-1,,,,0.0,MS1_match,OHOBPOYHROOXEI-UWBNHKQISA-N,"InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15-,17+,18-,20-,21-,22+,25-,26+,27+/m1/s1",C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,OHOBPOYHROOXEI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia linearifolia,560657.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia linearifolia'],6,0,6.0
5296,1514,-1,,,,0.0,MS1_match,OHOBPOYHROOXEI-UWBNHKQISA-N,"InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15-,17+,18-,20-,21-,22+,25-,26+,27+/m1/s1",C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,OHOBPOYHROOXEI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia linearifolia,560657.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia linearifolia'],6,0,6.0
5297,1514,-1,,,,0.0,MS1_match,JYXSWDCPHRTYGU-VYARGGPUSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,JYXSWDCPHRTYGU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0
5298,1514,-1,,,,0.0,MS1_match,JYXSWDCPHRTYGU-HMZYCSBUSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17+,18+,20+,21+,22-,23-,26+,27+/m1/s1",C[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,JYXSWDCPHRTYGU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5299,1514,-1,,,,0.0,MS1_match,JYXSWDCPHRTYGU-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,JYXSWDCPHRTYGU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
5300,1514,-1,,,,0.0,MS1_match,JYXSWDCPHRTYGU-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,JYXSWDCPHRTYGU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
5301,1514,-1,,,,0.0,MS1_match,RTATXGUCZHCSNG-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
5302,1514,-1,,,,0.0,MS1_match,RTATXGUCZHCSNG-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
5303,1514,-1,,,,0.0,MS1_match,RTATXGUCZHCSNG-QHWHWDPRSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
5304,1514,-1,,,,0.0,MS1_match,RTATXGUCZHCSNG-ZFDPGQBLSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18+,20-,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5305,1514,-1,,,,0.0,MS1_match,RTATXGUCZHCSNG-ZFDPGQBLSA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18+,20-,21-,22+,23+,26+,27-/m0/s1",C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,RTATXGUCZHCSNG,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
5306,1514,-1,,,,0.0,MS1_match,MBLYALXOUBKFNE-QBEDIBAASA-N,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)42-25-19(33)16-13(30)6-12(39-27-23(37)21(35)18(32)15(8-28)41-27)7-14(16)40-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9?,15?,17-,18+,20?,21-,22-,23?,26-,27+/m0/s1",CC1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc(O)c3c2=O)[C@@H](O)C(O)[C@H]1O,C27H30O15,pos_1_1sodium,594.15847026,MBLYALXOUBKFNE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5307,1514,-1,,,,0.0,MS1_match,OAWWBEBEOJVTMC-UHFFFAOYSA-N,"InChI=1S/C27H30O15/c28-8-14-19(32)22(35)25(37)42-26(14)39-16-6-12(31)5-15-13(16)7-17(24(38-15)10-1-3-11(30)4-2-10)40-27-23(36)21(34)20(33)18(9-29)41-27/h1-7,14,18-23,25-30,32-37H,8-9H2",O=c1cc2oc(-c3ccc(O)cc3)c(OC3OC(CO)C(O)C(O)C3O)cc-2c(OC2OC(O)C(O)C(O)C2CO)c1,C27H30O15,pos_1_1sodium,594.15847026,OAWWBEBEOJVTMC,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
5308,1514,-1,,,,0.0,MS1_match,RRZDYPCTVWWHHW-ASOIEMBXSA-N,"InChI=1S/C27H30O15/c28-7-15-19(33)22(36)23(37)27(41-15)42-26-20(34)16(8-29)40-25(24(26)38)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23-,24+,25+,26+,27+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)c(O)c12,C27H30O15,pos_1_1sodium,594.15847026,RRZDYPCTVWWHHW,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5309,1512,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,RADKZDMFGJYCBB-UHFFFAOYSA-N,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",Cc1ncc(CO)c(C=O)c1O,C8H9NO3,pos_1_1proton1ethylamine,167.058243148,RADKZDMFGJYCBB,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5310,1512,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,BKAJNAXTPSGJCU-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CC(C)CC(=O)C(=O)O,C6H10O3,pos_1_1proton2acetonitrile,130.06299418,BKAJNAXTPSGJCU,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5311,1512,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,JVQYSWDUAOAHFM-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CCC(C)C(=O)C(=O)O,C6H10O3,pos_1_1proton2acetonitrile,130.06299418,JVQYSWDUAOAHFM,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5312,1512,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,XNIHZNNZJHYHLC-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)",CCCCC(=O)C(=O)O,C6H10O3,pos_1_1proton2acetonitrile,130.06299418,XNIHZNNZJHYHLC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5313,1509,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,DLVYTANECMRFGX-UHFFFAOYSA-N,"InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3",CC1=C(O)C(=O)CO1,C5H6O3,pos_1_1proton1methanol,114.031694052,DLVYTANECMRFGX,Polyketides,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5314,1509,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,VANNPISTIUFMLH-UHFFFAOYSA-N,InChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2,O=C1CCCC(=O)O1,C5H6O3,pos_1_1proton1methanol,114.031694052,VANNPISTIUFMLH,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5315,1509,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5316,1509,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5317,1509,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5318,1508,640,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-ATEDBJNTSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1",CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H50O,pos_1_minus1proton1magnesium,402.3861662199999,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5319,1508,640,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-LJNDWDTLSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21?,22+,23?,24?,25?,26?,27+,28-/m0/s1",CC(C)[C@@H](C)CC[C@H](C)C1CCC2C3CCC4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C,C28H50O,pos_1_minus1proton1magnesium,402.38616622,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
5320,1508,640,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-ATEDBJNTSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1",CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H50O,pos_1_minus1proton1magnesium,402.3861662199999,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5321,1508,640,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,ARYTXMNEANMLMU-LJNDWDTLSA-N,"InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21?,22+,23?,24?,25?,26?,27+,28-/m0/s1",CC(C)[C@@H](C)CC[C@H](C)C1CCC2C3CCC4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C,C28H50O,pos_1_minus1proton1magnesium,402.38616622,ARYTXMNEANMLMU,Terpenoids,Steroids,Cholestane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
5322,1506,-1,,,,0.2206622,ISDB,JRHJXXLCNATYLS-NGZWBNMCSA-N,"InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1,C40H56O3,,584.422945652,JRHJXXLCNATYLS,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica napobrassica,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.882648825645447
5323,1506,-1,,,,0.2206622,ISDB,JRHJXXLCNATYLS-NGZWBNMCSA-N,"InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1",CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1,C40H56O3,,584.422945652,JRHJXXLCNATYLS,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-ε)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.882648825645447
5324,1503,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.26370114,ISDB,SBZWTSHAFILOTE-QLFBSQMISA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,2,8.054804563522339
5325,1503,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.26370114,ISDB,SBZWTSHAFILOTE-KKUMJFAQSA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15-/m0/s1",Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,8.054804563522339
5326,1502,26,Carbohydrates,Saccharides,Monosaccharides,0.6165414,ISDB,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.466165542602539
5327,1501,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,CWNIQCOMWQROPA-RMPJHFDMSA-N,"InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16-/m1/s1",OC[C@H]1O[C@H](S/C(Cc2c[nH]c3ccccc23)=N\O)[C@H](O)[C@@H](O)[C@@H]1O,C16H20N2O6S,pos_1_1proton1ethylamine,368.10420736,CWNIQCOMWQROPA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5328,1496,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_1_1proton,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5329,1495,45,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,IEZWLIJBCDCGEU-UHFFFAOYSA-N,"InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)",CSCCCCCCCCC(=O)C(=O)O,C11H20O3S,pos_2MK,232.1133155,IEZWLIJBCDCGEU,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5330,1495,45,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,CDOJPCSDOXYJJF-CBTAGEKQSA-N,"InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1",CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O,C16H28N2O11,pos_1_1proton1dmso,424.169309716,CDOJPCSDOXYJJF,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5331,1494,-1,,,,0.58672696,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum integrifoliolum,6125676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum integrifoliolum'],1,0,3.3469078540802
5332,1494,-1,,,,0.58672696,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,0,3.3469078540802
5333,1494,-1,,,,0.58672696,ISDB,GJDPGFHVEKFXEZ-UHFFFAOYSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)",CCCCCCCCCC=CC=CC(=O)NCC(C)(C)O,C18H33NO2,,295.251129296,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,0,3.3469078540802
5334,1493,167,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,BDUIIOHQSYPXRT-UHFFFAOYSA-N,"InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23)",CCC=CCC1C(=O)CCC1CC(=O)NC(CC(C)C)C(=O)O,C18H29NO4,pos_1_1proton1methanol,323.209658408,BDUIIOHQSYPXRT,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5335,1491,-1,,,,0.0,MS1_match,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1",O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,C10H16N2O3S,pos_1_1proton1dmso,244.088163372,YBJHBAHKTGYVGT,Alkaloids,Histidine alkaloids,Imidazole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5336,1490,19,Fatty acids,Sphingolipids,Sphingoid bases,0.62613845,ISDB,YNNQTVPKSXTDCK-SABUVIKOSA-N,"InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1",CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N,C18H31NO,,277.240564612,YNNQTVPKSXTDCK,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,6.00455379486084
5337,1488,-1,,,,0.0,MS1_match,XNGIFLGASWRNHJ-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccccc1C(=O)O,C8H6O4,pos_2MNa,166.026608672,XNGIFLGASWRNHJ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5338,1488,-1,,,,0.0,MS1_match,VDVJGIYXDVPQLP-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)",O=C(O)c1ccc2c(c1)OCO2,C8H6O4,pos_2MNa,166.026608672,VDVJGIYXDVPQLP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5339,1488,-1,,,,0.0,MS1_match,KKEYFWRCBNTPAC-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccc(C(=O)O)cc1,C8H6O4,pos_2MNa,166.026608672,KKEYFWRCBNTPAC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5340,1488,-1,,,,0.0,MS1_match,GEZJVEGHJRPQEX-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(15)3-6(7)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O9,pos_1_1potassium,316.079432092,GEZJVEGHJRPQEX,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5341,1488,-1,,,,0.0,MS1_match,CBTFERBMQQAROP-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C13H16O9,pos_1_1potassium,316.07943209199993,CBTFERBMQQAROP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
5342,1488,-1,,,,0.0,MS1_match,CBTFERBMQQAROP-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C13H16O9,pos_1_1potassium,316.07943209199993,CBTFERBMQQAROP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
5343,1488,-1,,,,0.0,MS1_match,KVRUHZSAKSIVTD-JEUROIALSA-N,"InChI=1S/C13H16O9/c14-4-7-9(16)10(17)11(18)13(22-7)21-6-3-1-2-5(8(6)15)12(19)20/h1-3,7,9-11,13-18H,4H2,(H,19,20)/t7-,9-,10+,11-,13-/m1/s1",O=C(O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,C13H16O9,pos_1_1potassium,316.079432092,KVRUHZSAKSIVTD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
5344,1488,-1,,,,0.0,MS1_match,CFCHRLUZDGKQII-UHFFFAOYSA-N,"InChI=1S/C16H12O8/c1-23-7-4-2-6(3-5-7)15-13(21)10(18)8-9(17)11(19)12(20)14(22)16(8)24-15/h2-5,17,19-22H,1H3",COc1ccc(-c2oc3c(O)c(O)c(O)c(O)c3c(=O)c2O)cc1,C16H12O8,pos_1_1sodium,332.053217344,CFCHRLUZDGKQII,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
5345,1488,-1,,,,0.0,MS1_match,CFCHRLUZDGKQII-UHFFFAOYSA-N,"InChI=1S/C16H12O8/c1-23-7-4-2-6(3-5-7)15-13(21)10(18)8-9(17)11(19)12(20)14(22)16(8)24-15/h2-5,17,19-22H,1H3",COc1ccc(-c2oc3c(O)c(O)c(O)c(O)c3c(=O)c2O)cc1,C16H12O8,pos_1_1sodium,332.053217344,CFCHRLUZDGKQII,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5346,1487,-1,,,,0.0,MS1_match,RADKZDMFGJYCBB-UHFFFAOYSA-N,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",Cc1ncc(CO)c(C=O)c1O,C8H9NO3,pos_2MHNH3,167.058243148,RADKZDMFGJYCBB,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5347,1486,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
5348,1486,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,3,7.5
5349,1486,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
5350,1486,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,3,7.5
5351,1486,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1proton1ammonium,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
5352,1486,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
5353,1486,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ammonium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
5354,1486,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1proton1ammonium,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
5355,1484,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
5356,1484,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,1,6.5
5357,1484,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1methanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,6.5
5358,1483,-1,,,,0.34171855,ISDB,,,,,,,MZBGOCMCPKJJHA,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.3668742179870605
5359,1481,781,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.5085746,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum integrifoliolum,6125676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum integrifoliolum'],1,1,3.5342984199523926
5360,1481,781,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.5085746,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,1,3.5342984199523926
5361,1481,781,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.5085746,ISDB,GJDPGFHVEKFXEZ-UHFFFAOYSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)",CCCCCCCCCC=CC=CC(=O)NCC(C)(C)O,C18H33NO2,,295.251129296,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,1,3.5342984199523926
5362,1479,-1,,,,0.8116398,ISDB,REEQCKHBOMHDKN-ZETCQYMHSA-N,"InChI=1S/C9H9NO4/c10-7(9(13)14)5-2-1-3-6(4-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/t7-/m0/s1",N[C@H](C(=O)O)c1cccc(C(=O)O)c1,C9H9NO4,,195.053157768,REEQCKHBOMHDKN,Amino acids and Peptides,Small peptides,Aminoacids,Reseda luteola,359604.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Resedaceae'],['Unknown'],['Reseda'],['Reseda luteola'],5,0,8.246559143066406
5363,1479,-1,,,,0.8116398,ISDB,REEQCKHBOMHDKN-ZETCQYMHSA-N,"InChI=1S/C9H9NO4/c10-7(9(13)14)5-2-1-3-6(4-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/t7-/m0/s1",N[C@H](C(=O)O)c1cccc(C(=O)O)c1,C9H9NO4,,195.053157768,REEQCKHBOMHDKN,Amino acids and Peptides,Small peptides,Aminoacids,Caylusea abyssinica,40012.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Resedaceae'],['Unknown'],['Caylusea'],['Caylusea abyssinica'],5,0,8.246559143066406
5364,1477,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.5595659,ISDB,CWNIQCOMWQROPA-RMPJHFDMSA-N,"InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16-/m1/s1",OC[C@H]1O[C@H](S/C(Cc2c[nH]c3ccccc23)=N\O)[C@H](O)[C@@H](O)[C@@H]1O,C16H20N2O6S,,368.10420736,CWNIQCOMWQROPA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.738263607025146
5365,1476,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1potassium,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5366,1476,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1potassium,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5367,1476,-1,,,,0.0,MS1_match,ZOWGLPBEORHEPX-WBMJQRKESA-N,"InChI=1S/C17H16O6/c1-22-15-6-10(2-3-13(15)20)16-12(8-19)11-4-9(7-18)5-14(21)17(11)23-16/h2-7,12,16,19-21H,8H2,1H3/t12-,16+/m1/s1",COc1cc([C@@H]2Oc3c(O)cc(C=O)cc3[C@H]2CO)ccc1O,C17H16O6,pos_1_1sodium,316.094688232,ZOWGLPBEORHEPX,Shikimates and Phenylpropanoids,Lignans,Minor lignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
5368,1473,-1,,,,0.0,MS1_match,YVOCTABTPCVYNG-UHFFFAOYSA-N,"InChI=1S/C12H18O4/c1-9(10(2)8-12(15)16)6-4-3-5-7-11(13)14/h1-8H2,(H,13,14)(H,15,16)",C=C(CCCCCC(=O)O)C(=C)CC(=O)O,C12H18O4,pos_1_1proton1ethylamine,226.120509056,YVOCTABTPCVYNG,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5369,1473,-1,,,,0.0,MS1_match,RZGFUGXQKMEMOO-BSANDHCLSA-N,"InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1",O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO,C12H18O4,pos_1_1proton1ethylamine,226.120509056,RZGFUGXQKMEMOO,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5370,1471,201,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.0,MS1_match,VXBLCLVRWCLEOX-BFYSZXNBSA-N,"InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H50O4,pos_2MFe,450.3709100799999,VXBLCLVRWCLEOX,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5371,1471,201,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.0,MS1_match,VXBLCLVRWCLEOX-BFYSZXNBSA-N,"InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H50O4,pos_2MFe,450.3709100799999,VXBLCLVRWCLEOX,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5372,1471,201,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.0,MS1_match,VXBLCLVRWCLEOX-BFYSZXNBSA-N,"InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C28H50O4,pos_2MFe,450.3709100799999,VXBLCLVRWCLEOX,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5373,1469,575,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,CXISHLWVCSLKOJ-UHFFFAOYSA-N,"InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2",ON=CCc1ccccc1,C8H9NO,pos_1_1proton,135.068413908,CXISHLWVCSLKOJ,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
5374,1467,57,Amino acids and Peptides,Phenylpropanoids (C6-C3),Polyamines,0.0,MS1_match,NPNAJGCZQBQWQZ-NSCUHMNNSA-N,"InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+",COc1cc(/C=C/CO)cc(O)c1O,C10H12O4,pos_1_1proton1isopropanol,196.073558864,NPNAJGCZQBQWQZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
5375,1466,-1,,,,0.0,MS1_match,SBMNPABNWKXNBJ-BQBZGAKWSA-N,"InChI=1S/C9H19N3O4/c10-4-2-1-3-7(9(15)16)12-8(14)6(11)5-13/h6-7,13H,1-5,10-11H2,(H,12,14)(H,15,16)/t6-,7-/m0/s1",NCCCC[C@H](NC(=O)[C@@H](N)CO)C(=O)O,C9H19N3O4,pos_2MK,233.137556088,SBMNPABNWKXNBJ,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5376,1465,-1,,,,0.0,MS1_match,LOSIFDMBAMXYSA-RPPYXEQPSA-N,"InChI=1S/C30H52O3/c1-20(11-14-25-27(4,5)33-25)10-9-17-30(8,32)23-13-12-22-28(6)19-16-24(31)26(2,3)21(28)15-18-29(22,23)7/h10,21-25,31-32H,9,11-19H2,1-8H3/b20-10+/t21-,22+,23+,24-,25-,28-,29+,30-/m0/s1",C/C(=C\CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C)CC[C@@H]1OC1(C)C,C30H52O3,pos_1_minus1proton1iron,460.391645524,LOSIFDMBAMXYSA,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5377,1463,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,HSHNITRMYYLLCV-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",Cc1cc(=O)oc2cc(O)ccc12,C10H8O3,pos_1_1proton,176.047344116,HSHNITRMYYLLCV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5378,1463,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
5379,1463,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5380,1462,-1,,,,0.39364523,ISDB,,,,,,,KCIXQIGGWXYXEN,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.5745809078216553
5381,1459,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.39331645,ISDB,PLNWJMMDJUGXBF-UHFFFAOYSA-N,"InChI=1S/C14H18O3/c1-9(16-4)11-7-10-5-6-14(2,3)17-13(10)8-12(11)15/h5-9,15H,1-4H3",COC(C)c1cc2c(cc1O)OC(C)(C)C=C2,C14H18O3,,234.125594436,PLNWJMMDJUGXBF,Terpenoids,Meroterpenoids,Merohemiterpenoids,Baccharis salicifolia,257895.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Baccharis'],['Baccharis salicifolia'],4,3,7.073265790939331
5382,1459,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.39331645,ISDB,PLNWJMMDJUGXBF-SECBINFHSA-N,"InChI=1S/C14H18O3/c1-9(16-4)11-7-10-5-6-14(2,3)17-13(10)8-12(11)15/h5-9,15H,1-4H3/t9-/m1/s1",CO[C@H](C)c1cc2c(cc1O)OC(C)(C)C=C2,C14H18O3,,234.125594436,PLNWJMMDJUGXBF,Terpenoids,Meroterpenoids,Merohemiterpenoids,Ageratina pichinchensis,5739731.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Ageratina'],['Ageratina pichinchensis'],4,3,7.073265790939331
5383,1458,48,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,LWEHRPZXRYZMDC-UJPOAAIJSA-N,"InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1",COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O8,pos_2MHNH3,302.100167536,LWEHRPZXRYZMDC,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
5384,1457,327,Fatty acids,Sphingolipids,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,9.499719858169556
5385,1457,327,Fatty acids,Sphingolipids,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-IXWMQOLASA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+",CCCCC/C=C\C/C=C/CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,9.499719858169556
5386,1457,327,Fatty acids,Sphingolipids,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,9.499719858169556
5387,1457,327,Fatty acids,Sphingolipids,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,1,9.499719858169556
5388,1457,327,Fatty acids,Sphingolipids,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,9.499719858169556
5389,1457,327,Fatty acids,Sphingolipids,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,1,9.499719858169556
5390,1457,327,Fatty acids,Sphingolipids,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,9.499719858169556
5391,1457,327,Fatty acids,Sphingolipids,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.499719858169556
5392,1457,327,Fatty acids,Sphingolipids,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.499719858169556
5393,1457,327,Fatty acids,Sphingolipids,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,1,9.499719858169556
5394,1457,327,Fatty acids,Sphingolipids,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,1,9.499719858169556
5395,1457,327,Fatty acids,Sphingolipids,Sphingoid bases,0.74992996,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.499719858169556
5396,1456,849,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KRNYOVHEKOBTEF-YUMQZZPRSA-N,"InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1",CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C,C10H20N2O3,pos_1_1proton1dmso,216.1473925,KRNYOVHEKOBTEF,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
5397,1456,849,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,OGGRSJFVXREKOR-CIUDSAMLSA-N,"InChI=1S/C11H22N2O3S/c1-4-7(2)9(11(15)16)13-10(14)8(12)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O,C11H22N2O3S,pos_1_1proton1methanol,262.135113564,OGGRSJFVXREKOR,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5398,1456,849,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PBOUVYGPDSARIS-IUCAKERBSA-N,"InChI=1S/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O,C11H22N2O3S,pos_1_1proton1methanol,262.135113564,PBOUVYGPDSARIS,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
5399,1455,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PBUKNNGDHZLXKG-RTGJMWHTSA-N,"InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7-,8-,9-,11-,12-/m0/s1",C[C@@H]1O[C@H](O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,C12H18O10,pos_1_1proton1ethylamine,322.089996776,PBUKNNGDHZLXKG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
5400,1455,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PBUKNNGDHZLXKG-VGTJAOMCSA-N,"InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7+,8+,9+,11-,12+/m0/s1",C[C@@H]1O[C@H](O)[C@H](O[C@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,C12H18O10,pos_1_1proton1ethylamine,322.089996776,PBUKNNGDHZLXKG,Carbohydrates,Saccharides,Disaccharides,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,2,7.0
5401,1453,121,Alkaloids,Steroids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5
5402,1453,121,Alkaloids,Steroids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,3,7.5
5403,1453,121,Alkaloids,Steroids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum inconspicuum,888060.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum inconspicuum'],6,3,7.5
5404,1453,121,Alkaloids,Steroids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum repandum,629479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum repandum'],6,3,7.5
5405,1453,121,Alkaloids,Steroids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum leptophyllum,3933187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum leptophyllum'],6,3,7.5
5406,1453,121,Alkaloids,Steroids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum pulchellum,3933312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum pulchellum'],6,3,7.5
5407,1453,121,Alkaloids,Steroids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,3,7.5
5408,1453,121,Alkaloids,Steroids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,3,7.5
5409,1453,121,Alkaloids,Steroids,Cardenolides,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_1_1proton1acetonitrile,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,3,7.5
5410,1452,-1,,,,0.0,MS1_match,ZGTUSQAQXWSMDW-UHFFFAOYSA-N,"InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-3,10H,4H2,(H,9,11)",O=C1Cc2cc(O)ccc2N1,C8H7NO2,pos_1_1proton1acetonitrile,149.047678464,ZGTUSQAQXWSMDW,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5411,1452,-1,,,,0.0,MS1_match,UBQKCCHYAOITMY-UHFFFAOYSA-N,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",Oc1ccccn1,C5H5NO,pos_2MH,95.03711378,UBQKCCHYAOITMY,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5412,1452,-1,,,,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2_1magnesium,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
5413,1452,-1,,,,0.0,MS1_match,QGOSIVIFCBWUBP-BUUSDRKJSA-N,"InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC,C21H26O5,pos_2_1magnesium,358.178023932,QGOSIVIFCBWUBP,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5414,1452,-1,,,,0.0,MS1_match,LZEDEUNADWSJKX-UHFFFAOYSA-N,"InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14)",[O-][N+](O)=CCc1c[nH]c2ccccc12,C10H10N2O2,pos_1_1proton,190.07422756,LZEDEUNADWSJKX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5415,1452,-1,,,,0.0,MS1_match,YLXMGRTUPUJSOT-UHFFFAOYSA-N,"InChI=1S/C10H10N2O2/c11-9(13)5-7-6-3-1-2-4-8(6)12-10(7)14/h1-4,7H,5H2,(H2,11,13)(H,12,14)",NC(=O)CC1C(=O)Nc2ccccc21,C10H10N2O2,pos_1_1proton,190.07422756,YLXMGRTUPUJSOT,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5416,1452,-1,,,,0.0,MS1_match,DLPOANDLVJHGGA-SSDOTTSWSA-N,"InChI=1S/C10H10N2O2/c11-10(14)7-5-9(13)12-8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H2,11,14)(H,12,13)/t7-/m1/s1",NC(=O)[C@@H]1CC(=O)Nc2ccccc21,C10H10N2O2,pos_1_1proton,190.07422756,DLPOANDLVJHGGA,Alkaloids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5417,1451,-1,,,,0.0,MS1_match,FPDVFIDDRDSRAU-NXHKIUFZSA-N,"InChI=1S/C11H17NO6/c12-4-2-1-3-5-17-11-10(16)9(15)8(14)7(6-13)18-11/h1-2,7-11,13-16H,3,5-6H2/b2-1-/t7-,8-,9+,10-,11-/m1/s1",N#C/C=C\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C11H17NO6,pos_1_1proton1methanol,259.105587264,FPDVFIDDRDSRAU,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,0,6.0
5418,1451,-1,,,,0.0,MS1_match,JIMWXFWXOSWLSG-HSDFISHXSA-N,"InChI=1S/C10H18O7/c1-2-5(12)4-16-10-9(15)8(14)7(13)6(3-11)17-10/h2,5-15H,1,3-4H2/t5?,6-,7-,8+,9-,10-/m0/s1",C=CC(O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C10H18O7,pos_1_1proton1acetonitrile,250.105252916,JIMWXFWXOSWLSG,,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
5419,1450,-1,,,,0.0,MS1_match,ASPNXCICLVYQCJ-UVLCOCDESA-N,"InChI=1S/C17H22N2O7/c1-24-11-6-9(7-13-18-4-5-19-13)2-3-10(11)25-17-16(23)15(22)14(21)12(8-20)26-17/h2-6,12,14-17,20-23H,7-8H2,1H3,(H,18,19)/t12-,14+,15+,16-,17-/m1/s1",COc1cc(Cc2ncc[nH]2)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C17H22N2O7,pos_1_1proton,366.142701044,ASPNXCICLVYQCJ,Alkaloids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
5420,1447,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1sodium,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5421,1447,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1sodium,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5422,1447,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1sodium,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5423,1447,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1sodium,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5424,1447,-1,,,,0.0,MS1_match,PBLWZMSRSJTRHJ-NCIRKIHRSA-N,"InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-28(40)26(38)24(36)22(11-34)47-31)7-16-13-44-30(17(16)10-33)15-4-6-19(21(9-15)43-2)46-32-29(41)27(39)25(37)23(12-35)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+/m0/s1",COc1cc(C[C@H]2CO[C@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C32H44O16,pos_2_2sodium,684.262935328,PBLWZMSRSJTRHJ,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5425,1445,-1,,,,0.0,MS1_match,DQBVFTJNUYZVQL-UHFFFAOYSA-N,"InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C26H28O14,pos_1_1sodium,564.147905576,DQBVFTJNUYZVQL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium perfoliatum,107759.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium perfoliatum'],6,0,6.0
5426,1445,-1,,,,0.0,MS1_match,DQBVFTJNUYZVQL-UHFFFAOYSA-N,"InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C26H28O14,pos_1_1sodium,564.147905576,DQBVFTJNUYZVQL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium perfoliatum,107759.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium perfoliatum'],6,0,6.0
5427,1445,-1,,,,0.0,MS1_match,IQYYAZNEJJZDLV-LFKMRFHZSA-N,"InChI=1S/C26H28O14/c1-9-17(31)20(34)21(35)25(37-9)40-24-18(32)14(30)8-36-26(24)39-23-19(33)16-13(29)6-12(28)7-15(16)38-22(23)10-2-4-11(27)5-3-10/h2-7,9,14,17-18,20-21,24-32,34-35H,8H2,1H3/t9-,14-,17-,18-,20+,21+,24+,25-,26-/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C26H28O14,pos_1_1sodium,564.147905576,IQYYAZNEJJZDLV,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lobularia maritima,213304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Lobularia'],['Lobularia maritima'],6,0,6.0
5428,1445,-1,,,,0.0,MS1_match,CHFRWKVICNHHDN-NQMVIOCRSA-N,"InChI=1S/C26H28O14/c27-8-14-17(31)20(34)25(37-14)39-23-15(9-28)38-26(21(35)19(23)33)40-24-18(32)16-12(30)6-11(29)7-13(16)36-22(24)10-4-2-1-3-5-10/h1-7,14-15,17,19-21,23,25-31,33-35H,8-9H2/t14-,15+,17+,19+,20-,21+,23+,25+,26-/m1/s1",O=c1c(O[C@H]2O[C@@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)c(-c2ccccc2)oc2cc(O)cc(O)c12,C26H28O14,pos_1_1sodium,564.1479055759999,CHFRWKVICNHHDN,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,0,6.0
5429,1445,-1,,,,0.0,MS1_match,RVWLTFGJPNHVOT-JMZFCNQTSA-N,"InChI=1S/C17H33NO11S3/c1-31(23,24)10-8-6-4-2-3-5-7-9-13(18-29-32(25,26)27)30-17-16(22)15(21)14(20)12(11-19)28-17/h12,14-17,19-22H,2-11H2,1H3,(H,25,26,27)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",CS(=O)(=O)CCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H33NO11S3,pos_1_1sodium1acetonitrile,523.121573876,RVWLTFGJPNHVOT,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
5430,1445,-1,,,,0.0,MS1_match,WTCVROXOIQEIRC-IBVGEFGBSA-N,"InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C23H32O15,pos_1_1potassium,548.1741203239998,WTCVROXOIQEIRC,Shikimates and Phenylpropanoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5431,1445,-1,,,,0.0,MS1_match,WTCVROXOIQEIRC-IBVGEFGBSA-N,"InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1",COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C23H32O15,pos_1_1potassium,548.1741203239998,WTCVROXOIQEIRC,Shikimates and Phenylpropanoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5432,1441,284,Alkaloids,,,0.0,MS1_match,OWCQOVSUTZNRQI-UHFFFAOYSA-N,"InChI=1S/C20H23N2/c1-16-17(2)22(15-20-12-8-5-9-13-20)18(3)21(16)14-19-10-6-4-7-11-19/h4-13H,14-15H2,1-3H3/q+1",Cc1c(C)[n+](Cc2ccccc2)c(C)n1Cc1ccccc1,C20H23N2+,pos_1_1proton1dmso,291.18557515609,OWCQOVSUTZNRQI,Alkaloids,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,6.5
5433,1437,245,Shikimates and Phenylpropanoids,Small peptides,Flavanones,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton2acetonitrile,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
5434,1437,245,Shikimates and Phenylpropanoids,Small peptides,Flavanones,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton2acetonitrile,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
5435,1437,245,Shikimates and Phenylpropanoids,Small peptides,Flavanones,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton2acetonitrile,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
5436,1437,245,Shikimates and Phenylpropanoids,Small peptides,Flavanones,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_1_1proton2acetonitrile,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
5437,1436,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,JVQPMSYMHZSFNV-WEPWYQGCSA-N,"InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20-/m1/s1",COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc(/C=C/CO)cc2OC)ccc1O,C21H26O8,pos_1_1proton1methanol,406.1627677919999,JVQPMSYMHZSFNV,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0
5438,1436,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,JVQPMSYMHZSFNV-WEPWYQGCSA-N,"InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20-/m1/s1",COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc(/C=C/CO)cc2OC)ccc1O,C21H26O8,pos_1_1proton1methanol,406.1627677919999,JVQPMSYMHZSFNV,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0
5439,1435,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,ZMPGJEYFRZCHQC-UHFFFAOYSA-N,"InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1",C[N+](C)(C)CCOC(=O)c1cccnc1,C11H17N2O2+,pos_1_1sodium,209.12845420409,ZMPGJEYFRZCHQC,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5440,1431,621,Shikimates and Phenylpropanoids,Small peptides,Flavonols,0.71227854,ISDB,SOEDEYVDCDYMMH-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H",O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,C15H10O7,,302.04265266,SOEDEYVDCDYMMH,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.349114179611206
5441,1430,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5442,1430,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5443,1430,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
5444,1430,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
5445,1430,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1acetonitrile,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
5446,1430,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ammonium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5447,1430,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_1_1proton1ammonium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5448,1430,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,FQPIJXGAKOKCQL-FUEXJSSKSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-14(19)23-12(8-13(17)18)15(20)22-2/h3-7,12,16H,8H2,1-2H3,(H,17,18)/b6-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(OC)c1,C15H16O8,pos_1_1proton1ammonium,324.084517472,FQPIJXGAKOKCQL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5449,1430,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,CTGMCYNSUYQXFH-FVOPLDGLSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-13(17)23-12(15(19)20)8-14(18)22-2/h3-7,12,16H,8H2,1-2H3,(H,19,20)/b6-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)O,C15H16O8,pos_1_1proton1ammonium,324.084517472,CTGMCYNSUYQXFH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5450,1430,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PMKQSEYPLQIEAY-UHFFFAOYSA-N,"InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)",O=C(O)CC(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O,C13H12O8,pos_1_1proton1ethylamine,296.053217344,PMKQSEYPLQIEAY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5451,1430,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PMKQSEYPLQIEAY-XCRNYIDWSA-N,"InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,C13H12O8,pos_1_1proton1ethylamine,296.053217344,PMKQSEYPLQIEAY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5452,1430,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,PMKQSEYPLQIEAY-XCRNYIDWSA-N,"InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,C13H12O8,pos_1_1proton1ethylamine,296.053217344,PMKQSEYPLQIEAY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
5453,1430,173,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,KGXOHVOUKNLUNP-OWTLIXCDSA-N,"InChI=1S/C14H15NO7/c16-6-14(20)12(18)10(17)11(22-14)13(19)21-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-12,15-18,20H,6H2/t10-,11+,12+,14-/m1/s1",O=C(Oc1c[nH]c2ccccc12)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,C14H15NO7,pos_1_1proton1methanol,309.08485182,KGXOHVOUKNLUNP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5454,1429,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.8478276,ISDB,OIIJXQMSEYQDDI-UHFFFAOYSA-N,"InChI=1S/C13H18/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h7-8,10H,4-6H2,1-3H3",Cc1ccc(C)c2c1CCCC2C,C13H18,,174.140850576,OIIJXQMSEYQDDI,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,8.891310453414917
5455,1427,16,Alkaloids,Ornithine alkaloids,Polyamines,0.68986565,ISDB,ILMNZNQVJUUAQO-VOMDNODZSA-N,"InChI=1S/C25H31N3O4/c26-16-3-18-27-17-1-2-19-28(24(31)14-8-20-4-10-22(29)11-5-20)25(32)15-9-21-6-12-23(30)13-7-21/h4-15,27,29-30H,1-3,16-19,26H2/b14-8+,15-9+",NCCCNCCCCN(C(=O)/C=C/c1ccc(O)cc1)C(=O)/C=C/c1ccc(O)cc1,C25H31N3O4,,437.231456472,ILMNZNQVJUUAQO,Alkaloids,Ornithine alkaloids,Polyamines,Arum maculatum,481976.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Alismatales'],['Araceae'],['Areae'],['Arum'],['Arum maculatum'],4,3,8.259462594985962
5456,1426,155,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.0,MS1_match,CQYHNLFWOGWAJL-ZYPCUJPCSA-N,"InChI=1S/C48H91NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,27,29,39-46,48,50-56H,3-16,19-26,28,30-38H2,1-2H3,(H,49,57)/b18-17-,29-27+/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1",CCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC,C48H91NO10,pos_1_1proton,841.664298112,CQYHNLFWOGWAJL,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
5457,1425,-1,,,,0.0,MS1_match,OGYHCBGORZWBPH-UHFFFAOYSA-N,"InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3",C[S+]([O-])CCCCCCCN=C=S,C9H17NOS2,pos_2MH,219.075156164,OGYHCBGORZWBPH,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
5458,1423,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.8025355,ISDB,SYFFHZSTXDTJOS-OQNXJHIZSA-N,"InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(50-9)48-7-16-20(39)24(43)27(46)32(52-16)49-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(34)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33?/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3OC(Oc4c(-c5ccc(O)c(O)c5)oc5cc(O)cc(O)c5c4=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O21,,772.2062083,SYFFHZSTXDTJOS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capparis spinosa,97170.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Capparaceae'],['Unknown'],['Capparis'],['Capparis spinosa'],5,3,9.710141897201538
5459,1420,-1,,,,0.0,MS1_match,BTGCPPJTRFDNLX-ZTLPBMRJSA-N,"InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,47-48,50-57H,14-16H2,1H3/t27-,28-,29+,31-,32-,33-,34+,35+,36+,37-,38-,40+,41-,42+,43-/m1/s1",COc1cc(C=CC(=O)OC[C@@H]2O[C@@H](OC3=Cc4c(cc(O)cc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC3=C3C=CC(=O)C=C3)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O,C43H48O23,pos_1_1sodium,932.258637796,BTGCPPJTRFDNLX,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
5460,1420,-1,,,,0.0,MS1_match,BTGCPPJTRFDNLX-ZTLPBMRJSA-N,"InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,47-48,50-57H,14-16H2,1H3/t27-,28-,29+,31-,32-,33-,34+,35+,36+,37-,38-,40+,41-,42+,43-/m1/s1",COc1cc(C=CC(=O)OC[C@@H]2O[C@@H](OC3=Cc4c(cc(O)cc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC3=C3C=CC(=O)C=C3)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O,C43H48O23,pos_1_1sodium,932.258637796,BTGCPPJTRFDNLX,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5461,1420,-1,,,,0.0,MS1_match,JUARJTPBPNRYBR-TVXLCBDCSA-N,"InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)35(54)38(57)42(65-29)66-40-36(55)32(51)28(15-45)64-43(40)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,47-48,50-57H,14-16H2,1H3/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38+,40-,41-,42+,43-/m1/s1",COc1cc(C=CC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=Cc5c(cc(O)cc5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC4=C4C=CC(=O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O,C43H48O23,pos_1_1sodium,932.258637796,JUARJTPBPNRYBR,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
5462,1420,-1,,,,0.0,MS1_match,JUARJTPBPNRYBR-TVXLCBDCSA-N,"InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)35(54)38(57)42(65-29)66-40-36(55)32(51)28(15-45)64-43(40)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,47-48,50-57H,14-16H2,1H3/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38+,40-,41-,42+,43-/m1/s1",COc1cc(C=CC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=Cc5c(cc(O)cc5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC4=C4C=CC(=O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O,C43H48O23,pos_1_1sodium,932.258637796,JUARJTPBPNRYBR,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5463,1418,-1,,,,0.0,MS1_match,BRWKQWFEHBAUSN-ZWKOTPCHSA-N,"InChI=1S/C18H20O7/c1-23-15-8-12(4-5-13(15)21)18(22)17(10-20)25-14-6-3-11(9-19)7-16(14)24-2/h3-9,17-18,20-22H,10H2,1-2H3/t17-,18+/m0/s1",COc1cc([C@@H](O)[C@H](CO)Oc2ccc(C=O)cc2OC)ccc1O,C18H20O7,pos_1_minus1proton2sodium,348.12090298,BRWKQWFEHBAUSN,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
5464,1417,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1sodium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5465,1417,-1,,,,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1sodium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5466,1415,491,Fatty acids,Fatty amides,N-acyl amines,0.32931006,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,3,3.8172402381896973
5467,1415,491,Fatty acids,Fatty amides,N-acyl amines,0.32931006,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,3,3.8172402381896973
5468,1415,491,Fatty acids,Fatty amides,N-acyl amines,0.32931006,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,3,3.8172402381896973
5469,1415,491,Fatty acids,Fatty amides,N-acyl amines,0.32931006,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,3,3.8172402381896973
5470,1415,491,Fatty acids,Fatty amides,N-acyl amines,0.32931006,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper guineense,233005.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper guineense'],1,3,3.8172402381896973
5471,1415,491,Fatty acids,Fatty amides,N-acyl amines,0.32931006,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,3,3.8172402381896973
5472,1411,-1,,,,0.28761214,ISDB,GVJHHUAWPYXKBD-IEOSBIPESA-N,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,C29H50O2,,430.38108084,GVJHHUAWPYXKBD,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.150448560714722
5473,1411,-1,,,,0.28761214,ISDB,GVJHHUAWPYXKBD-IEOSBIPESA-N,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,C29H50O2,,430.38108084,GVJHHUAWPYXKBD,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,7.150448560714722
5474,1410,190,Terpenoids,Sesterterpenoids,Ophiobolane sesterterpenoids,0.21835129,ISDB,LEKZSODPLNANJP-ZSNUMUKESA-N,"InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,18,21-24H,5,7,9-10,12-16H2,1-4,6H3/t18-,21+,22+,23+,24-,25+/m0/s1",C=C1CC[C@@H]2C(C)=CC[C@H]3[C@@H]([C@@H](C)CCC=C(C)C)CC[C@]3(C)C[C@H]12,C25H40,,340.31300128,LEKZSODPLNANJP,Terpenoids,Sesterterpenoids,Ophiobolane sesterterpenoids,Aspergillus clavatus,550765.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Aspergillus'],['Aspergillus clavatus'],1,3,3.373405158519745
5475,1408,17,Terpenoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.83607763,ISDB,WHFHDVDXYKOSKI-UHFFFAOYSA-N,"InChI=1S/C10H12/c1-3-9-5-7-10(4-2)8-6-9/h3,5-8H,1,4H2,2H3",C=Cc1ccc(CC)cc1,C10H12,,132.093900384,WHFHDVDXYKOSKI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Magnolia kobus,664531.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Magnoliaceae'],['Unknown'],['Magnolia'],['Magnolia kobus'],4,3,8.844310522079468
5476,1406,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5477,1406,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
5478,1406,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
5479,1406,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
5480,1406,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,3,7.5
5481,1406,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,3,7.5
5482,1406,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
5483,1402,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1proton1ethylamine,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5484,1402,-1,,,,0.0,MS1_match,BNJOQKFENDDGSC-UHFFFAOYSA-N,"InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCCCCCCCCCCC(=O)O,C18H34O4,pos_1_1proton1acetonitrile,314.245709568,BNJOQKFENDDGSC,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5485,1402,-1,,,,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1proton1acetonitrile,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5486,1402,-1,,,,0.0,MS1_match,SYAWGTIVOGUZMM-ILYOTBPNSA-N,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-",CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H34O4,pos_1_1proton1ammonium,338.245709568,SYAWGTIVOGUZMM,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5487,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5488,1401,-1,,,,0.0,MS1_match,RQBAJFCXGFVZFU-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-7-10(17)13(20)11(18)9-12(19)14(21)16(22-15(7)9)8-5-3-2-4-6-8/h2-6,17-18,20-21H,1H3",Cc1c(O)c(O)c(O)c2c(=O)c(O)c(-c3ccccc3)oc12,C16H12O6,pos_1_1proton1ammonium,300.063388104,RQBAJFCXGFVZFU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
5489,1401,-1,,,,0.0,MS1_match,MBNGWHIJMBWFHU-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3",COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O,C16H12O6,pos_1_1proton1ammonium,300.063388104,MBNGWHIJMBWFHU,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5490,1401,-1,,,,0.0,MS1_match,MQSZRBPYXNEFHF-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3",COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,C16H12O6,pos_1_1proton1ammonium,300.063388104,MQSZRBPYXNEFHF,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Berteroa incana,622451.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Berteroa'],['Berteroa incana'],6,0,6.0
5491,1401,-1,,,,0.0,MS1_match,SCZVLDHREVKTSH-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3",COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,C16H12O6,pos_1_1proton1ammonium,300.063388104,SCZVLDHREVKTSH,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,0,6.0
5492,1401,-1,,,,0.0,MS1_match,SCZVLDHREVKTSH-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3",COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,C16H12O6,pos_1_1proton1ammonium,300.063388104,SCZVLDHREVKTSH,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,0,6.0
5493,1401,-1,,,,0.0,MS1_match,SCZVLDHREVKTSH-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3",COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,C16H12O6,pos_1_1proton1ammonium,300.063388104,SCZVLDHREVKTSH,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5494,1401,-1,,,,0.0,MS1_match,IBGBGRVKPALMCQ-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",O=Cc1ccc(O)c(O)c1,C7H6O3,pos_2MHCH3CN,138.031694052,IBGBGRVKPALMCQ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
5495,1401,-1,,,,0.0,MS1_match,IJFXRHURBJZNAO-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1cccc(O)c1,C7H6O3,pos_2MHCH3CN,138.031694052,IJFXRHURBJZNAO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5496,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
5497,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
5498,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
5499,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5500,1401,-1,,,,0.0,MS1_match,RQBAJFCXGFVZFU-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-7-10(17)13(20)11(18)9-12(19)14(21)16(22-15(7)9)8-5-3-2-4-6-8/h2-6,17-18,20-21H,1H3",Cc1c(O)c(O)c(O)c2c(=O)c(O)c(-c3ccccc3)oc12,C16H12O6,pos_1_1proton1ammonium,300.063388104,RQBAJFCXGFVZFU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5501,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5502,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5503,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5504,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5505,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
5506,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tatarica,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,0,6.0
5507,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tataria,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,0,6.0
5508,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
5509,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
5510,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5511,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
5512,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
5513,1401,-1,,,,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_2MHCH3CN,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5514,1401,-1,,,,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_2MHCH3CN,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
5515,1401,-1,,,,0.0,MS1_match,RQBAJFCXGFVZFU-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-7-10(17)13(20)11(18)9-12(19)14(21)16(22-15(7)9)8-5-3-2-4-6-8/h2-6,17-18,20-21H,1H3",Cc1c(O)c(O)c(O)c2c(=O)c(O)c(-c3ccccc3)oc12,C16H12O6,pos_1_1proton1ammonium,300.063388104,RQBAJFCXGFVZFU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
5516,1400,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5517,1400,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5518,1400,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5519,1400,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5520,1400,-1,,,,0.0,MS1_match,WSHSQJSPOLYHLM-YMILTQATSA-N,"InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC2,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,WSHSQJSPOLYHLM,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5521,1400,-1,,,,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1proton1ethylamine,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
5522,1400,-1,,,,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1proton1ethylamine,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
5523,1399,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1proton1ammonium,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
5524,1399,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,ILUJQPXNXACGAN-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccccc1C(=O)O,C8H8O3,pos_1_1proton1ammonium,152.047344116,ILUJQPXNXACGAN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
5525,1399,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1proton1ammonium,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5526,1399,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1proton1ammonium,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
5527,1399,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,CCVYRRGZDBSHFU-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,CCVYRRGZDBSHFU,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5528,1399,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5529,1399,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5
5530,1399,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1proton1ammonium,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
5531,1399,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1proton1ammonium,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5
5532,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5533,1398,-1,,,,0.0,MS1_match,PHEWILLIAJUBQE-IFGFCIQDSA-N,"InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14?,16-,18?,19?,22+/m0/s1",COc1cc(O)c2c(=O)c(O[C@H]3OC(CO)[C@H](O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,C22H22O12,pos_1_1proton1ethylamine,478.111126144,PHEWILLIAJUBQE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
5534,1398,-1,,,,0.0,MS1_match,YCUNOXSUHVGZRI-IBYIZXSESA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1",COc1cc(-c2oc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,YCUNOXSUHVGZRI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
5535,1398,-1,,,,0.0,MS1_match,YCUNOXSUHVGZRI-IBYIZXSESA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1",COc1cc(-c2oc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,YCUNOXSUHVGZRI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
5536,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,0,6.0
5537,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5538,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5539,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
5540,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,0,6.0
5541,1398,-1,,,,0.0,MS1_match,PHEWILLIAJUBQE-IFGFCIQDSA-N,"InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14?,16-,18?,19?,22+/m0/s1",COc1cc(O)c2c(=O)c(O[C@H]3OC(CO)[C@H](O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,C22H22O12,pos_1_1proton1ethylamine,478.111126144,PHEWILLIAJUBQE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
5542,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
5543,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5544,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,0,6.0
5545,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5546,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5547,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,0,6.0
5548,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,0,6.0
5549,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
5550,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-BYXQHVMRSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18-,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0
5551,1398,-1,,,,0.0,MS1_match,CQLRUIIRRZYHHS-BYXQHVMRSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18-,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0
5552,1398,-1,,,,0.0,MS1_match,FNEZYOAZUSZZKH-UHFFFAOYSA-N,"InChI=1S/C24H26O12/c1-33-17-10-14(5-6-15(17)26)23(30)20(12-25)35-16-7-3-13(9-18(16)34-2)4-8-22(29)36-19(24(31)32)11-21(27)28/h3-10,19-20,23,25-26,30H,11-12H2,1-2H3,(H,27,28)(H,31,32)",COc1cc(C(O)C(CO)Oc2ccc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc2OC)ccc1O,C24H26O12,pos_1_1proton1ammonium,506.1424262719999,FNEZYOAZUSZZKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5553,1397,-1,,,,0.0,MS1_match,NUKZAGXMHTUAFE-UHFFFAOYSA-N,"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3",CCCCCC(=O)OC,C7H14O2,pos_1_1proton1ammonium,130.099379688,NUKZAGXMHTUAFE,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5554,1397,-1,,,,0.0,MS1_match,NUKZAGXMHTUAFE-UHFFFAOYSA-N,"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3",CCCCCC(=O)OC,C7H14O2,pos_1_1proton1ammonium,130.099379688,NUKZAGXMHTUAFE,Fatty acids,Fatty esters,Wax monoesters,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5555,1397,-1,,,,0.0,MS1_match,NUKZAGXMHTUAFE-UHFFFAOYSA-N,"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3",CCCCCC(=O)OC,C7H14O2,pos_1_1proton1ammonium,130.099379688,NUKZAGXMHTUAFE,Fatty acids,Fatty esters,Wax monoesters,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
5556,1396,780,Terpenoids,Sesquiterpenoids,Fatty aldehydes,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_1_1proton1dmso,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5557,1394,3,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.24927759,ISDB,,,,,,,FPYDDNKMOXPDTB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.9971103668212891
5558,1393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5559,1393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
5560,1393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5561,1393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5562,1393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
5563,1393,-1,,,,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
5564,1393,-1,,,,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1sodium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5565,1393,-1,,,,0.0,MS1_match,XGWIBNWDLMIPNF-UHFFFAOYSA-N,"InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)",N=c1nc(O)c2nc(CO)cnc2[nH]1,C7H7N5O2,pos_2MNa,193.059974464,XGWIBNWDLMIPNF,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5566,1392,359,Amino acids and Peptides,Amino acid glycosides,Purine nucleos(t)ides,0.33515057,ISDB,,,,,,,LTURIPNWWNHWAO,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.3406022787094116
5567,1388,-1,,,,0.3134533,ISDB,QFIHQWXKTUONPL-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H2,19,20)",CCCCCCCCCCCCCC=CC=CC(N)=O,C18H33NO,,279.256214676,QFIHQWXKTUONPL,,,,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,2.253813147544861
5568,1384,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,8.929012179374695
5569,1384,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,8.929012179374695
5570,1384,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,8.929012179374695
5571,1384,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,3,8.929012179374695
5572,1384,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,8.929012179374695
5573,1384,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.929012179374695
5574,1384,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,8.929012179374695
5575,1384,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,8.929012179374695
5576,1384,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,8.929012179374695
5577,1384,139,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35725304,ISDB,WKOLLVMJNQIZCI-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COc1cc(C(=O)O)ccc1O,C8H8O4,,168.042258736,WKOLLVMJNQIZCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,8.929012179374695
5578,1383,-1,,,,0.0,MS1_match,VWFJDQUYCIWHTN-YFVJMOTDSA-N,"InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+",CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,C15H28O7P2,pos_1_1proton1ethylamine,382.131026496,VWFJDQUYCIWHTN,Terpenoids,Sesquiterpenoids,Farnesane sesquiterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5579,1383,-1,,,,0.0,MS1_match,VWFJDQUYCIWHTN-YFVJMOTDSA-N,"InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+",CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,C15H28O7P2,pos_1_1proton1ethylamine,382.131026496,VWFJDQUYCIWHTN,Terpenoids,Sesquiterpenoids,Farnesane sesquiterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5580,1381,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.6192659,ISDB,YAMFGBCNXUCDEQ-UHFFFAOYSA-N,"InChI=1S/C13H18O3/c1-2-3-4-5-6-13(16)10-7-11(14)9-12(15)8-10/h7-9,14-15H,2-6H2,1H3",CCCCCCC(=O)c1cc(O)cc(O)c1,C13H18O3,,222.125594436,YAMFGBCNXUCDEQ,Shikimates and Phenylpropanoids,,,Ardisia virens,1015970.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Primulaceae'],['Unknown'],['Ardisia'],['Ardisia virens'],0,1,2.9770636558532715
5581,1381,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.6192659,ISDB,YAMFGBCNXUCDEQ-UHFFFAOYSA-N,"InChI=1S/C13H18O3/c1-2-3-4-5-6-13(16)10-7-11(14)9-12(15)8-10/h7-9,14-15H,2-6H2,1H3",CCCCCCC(=O)c1cc(O)cc(O)c1,C13H18O3,,222.125594436,YAMFGBCNXUCDEQ,Shikimates and Phenylpropanoids,,,Ardisia cornudentata,300827.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Primulaceae'],['Unknown'],['Ardisia'],['Ardisia cornudentata'],0,1,2.9770636558532715
5582,1379,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.847045183181763
5583,1379,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,8.847045183181763
5584,1379,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,8.847045183181763
5585,1379,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,8.847045183181763
5586,1379,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,8.847045183181763
5587,1379,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,1,8.847045183181763
5588,1379,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,1,8.847045183181763
5589,1379,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,8.847045183181763
5590,1379,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)",COc1cc(C=CC(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,1,8.847045183181763
5591,1379,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,8.847045183181763
5592,1379,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,8.847045183181763
5593,1379,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,1,8.847045183181763
5594,1379,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,1,8.847045183181763
5595,1379,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.5867613,ISDB,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COc1cc(/C=C/C(=O)O)cc(OC)c1O,C11H12O5,,224.068473484,PCMORTLOPMLEFB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,8.847045183181763
5596,1377,576,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,DVWSXZIHSUZZKJ-YSTUJMKBSA-N,"InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,C19H32O2,pos_1_1proton1isopropanol,292.240230264,DVWSXZIHSUZZKJ,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
5597,1377,576,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,DVWSXZIHSUZZKJ-YSTUJMKBSA-N,"InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,C19H32O2,pos_1_1proton1isopropanol,292.240230264,DVWSXZIHSUZZKJ,Fatty acids,Fatty esters,Wax monoesters,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
5598,1376,-1,,,,0.0,MS1_match,CNNRPFQICPFDPO-UHFFFAOYSA-N,"InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3",CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,C28H58O,pos_1_1proton1acetonitrile,410.448766476,CNNRPFQICPFDPO,Fatty acids,Fatty acyls,Fatty alcohols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5599,1376,-1,,,,0.0,MS1_match,CNNRPFQICPFDPO-UHFFFAOYSA-N,"InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3",CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,C28H58O,pos_1_1proton1acetonitrile,410.448766476,CNNRPFQICPFDPO,Fatty acids,Fatty acyls,Fatty alcohols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5600,1373,368,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,QGBRLVONZXHAKJ-UHFFFAOYSA-N,"InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3",CCCCCCCCCCCCCCCCCCCC(=O)OC,C21H42O2,pos_1_1proton1acetonitrile,326.318480584,QGBRLVONZXHAKJ,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
5601,1372,820,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1sodium,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5602,1367,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5603,1367,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5604,1367,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5605,1367,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5606,1367,-1,,,,0.0,MS1_match,WSHSQJSPOLYHLM-YMILTQATSA-N,"InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC2,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,WSHSQJSPOLYHLM,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5607,1367,-1,,,,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
5608,1367,-1,,,,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1sodium1acetonitrile,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
5609,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
5610,1364,-1,,,,0.0,MS1_match,YSKVBPGQYRAUQO-UBCZCFGNSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22-,23+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,YSKVBPGQYRAUQO,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5611,1364,-1,,,,0.0,MS1_match,OLYMLXYZIJLUMG-PASBPSRESA-N,"InChI=1S/C29H50O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25-,26+,27?,28?,29?/m0/s1",CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CCC2(C)[C@@H]3CC[C@H]4C[C@@H](O)CCC45CC35CC[C@]12C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,OLYMLXYZIJLUMG,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5612,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
5613,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
5614,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0
5615,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0
5616,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
5617,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
5618,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5619,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
5620,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5621,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5622,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
5623,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
5624,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
5625,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5626,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
5627,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5628,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
5629,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
5630,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
5631,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5632,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5633,1364,-1,,,,0.0,MS1_match,YSKVBPGQYRAUQO-UBCZCFGNSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22-,23+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,YSKVBPGQYRAUQO,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5634,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
5635,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
5636,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
5637,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0
5638,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0
5639,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
5640,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
5641,1364,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5642,1364,-1,,,,0.0,MS1_match,YCBMXIIYHMNHDU-UHFFFAOYSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-23,25-26,30H,7-18H2,1-6H3",CCC(CCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)CC1CC3)C(C)C,C29H50O,pos_1_minus1proton1magnesium,414.38616622,YCBMXIIYHMNHDU,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5643,1363,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5644,1363,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
5645,1363,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5646,1363,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5647,1363,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5648,1363,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
5649,1363,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,GVOWHGSUZUUUDR-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3",CNc1ccccc1C(=O)OC,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,GVOWHGSUZUUUDR,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5650,1363,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5651,1363,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_minus1proton2potassium,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
5652,1362,-1,,,,0.0,MS1_match,FNEZYOAZUSZZKH-UHFFFAOYSA-N,"InChI=1S/C24H26O12/c1-33-17-10-14(5-6-15(17)26)23(30)20(12-25)35-16-7-3-13(9-18(16)34-2)4-8-22(29)36-19(24(31)32)11-21(27)28/h3-10,19-20,23,25-26,30H,11-12H2,1-2H3,(H,27,28)(H,31,32)",COc1cc(C(O)C(CO)Oc2ccc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc2OC)ccc1O,C24H26O12,pos_1_1proton1ethylamine,506.1424262719999,FNEZYOAZUSZZKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5653,1362,-1,,,,0.0,MS1_match,QJTSRUOQQNGNIN-BHKGFAFJSA-N,"InChI=1S/C26H30O12/c1-34-18-8-12(3-5-16(18)28)7-14-15(11-36-25(14)33)21(29)13-4-6-17(19(9-13)35-2)37-26-24(32)23(31)22(30)20(10-27)38-26/h3-6,8-9,14-15,20,22-24,26-28,30-32H,7,10-11H2,1-2H3/t14-,15+,20-,22-,23+,24-,26-/m1/s1",COc1cc(C[C@H]2C(=O)OC[C@@H]2C(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,C26H30O12,pos_1_1proton1ammonium,534.1737263999999,QJTSRUOQQNGNIN,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
5654,1361,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.3884865,ISDB,HBZNVZIRJWODIB-NHCUFCNUSA-N,"InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,C39H74NO8P,,715.515204958,HBZNVZIRJWODIB,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,7.053946018218994
5655,1361,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.3884865,ISDB,HBZNVZIRJWODIB-NHCUFCNUSA-N,"InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,C39H74NO8P,,715.515204958,HBZNVZIRJWODIB,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Lycoris incarnata,992964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Amaryllidaceae'],['Unknown'],['Lycoris'],['Lycoris incarnata'],4,3,7.053946018218994
5656,1359,383,Fatty acids,Octadecanoids,Oxo fatty acids,0.46276775,ISDB,,,,,,,LFRJFNZVYIDSLH,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.8510710000991821
5657,1358,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DMQNLOWHFHPWEA-AATRIKPKSA-N,"InChI=1S/C13H16O5/c1-4-18-12(14)6-5-9-7-10(16-2)13(15)11(8-9)17-3/h5-8,15H,4H2,1-3H3/b6-5+",CCOC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C13H16O5,pos_1_1proton2acetonitrile,252.099773612,DMQNLOWHFHPWEA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5
5658,1354,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
5659,1354,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5660,1354,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5661,1354,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
5662,1354,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5663,1354,-1,,,,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_1_minus1proton1iron,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5664,1354,-1,,,,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_1_1sodium,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5665,1354,-1,,,,0.0,MS1_match,QCIGTAPXKGNROR-GDYWFKHXSA-N,"InChI=1S/C15H20O10/c1-24-8-3-6(4-9(25-2)12(8)20)10(18)13(21)15(23)14(22)11(19)7(17)5-16/h3-4,7,11,14-17,19-20,22-23H,5H2,1-2H3/t7-,11-,14+,15+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1O,C15H20O10,pos_1_1sodium,360.10564684,QCIGTAPXKGNROR,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
5666,1354,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
5667,1354,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0
5668,1354,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0
5669,1354,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0
5670,1354,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Alyssum argenteum,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0
5671,1354,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_2MH,191.043856036,IUUQPVQTAUKPPB,,,,Odontarrhena argentea,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0
5672,1354,-1,,,,0.0,MS1_match,WAIYDYWEOBJBFR-NTSWFWBYSA-N,"InChI=1S/C7H13NOS2/c1-9-6-5(11-2)3-4-8-7(6)10/h5-6H,3-4H2,1-2H3,(H,8,10)/t5-,6+/m0/s1",CO[C@H]1C(S)=NCC[C@@H]1SC,C7H13NOS2,pos_2MH,191.043856036,WAIYDYWEOBJBFR,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5673,1354,-1,,,,0.0,MS1_match,VQHSOMBJVWLPSR-WUJBLJFYSA-N,"InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1",OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,C12H24O11,pos_1_1potassium,344.131861588,VQHSOMBJVWLPSR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5674,1353,-1,,,,0.0,MS1_match,WHUUTDBJXJRKMK-VKHMYHEASA-N,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",N[C@@H](CCC(=O)O)C(=O)O,C5H9NO4,pos_1_1proton1methanol,147.053157768,WHUUTDBJXJRKMK,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0
5675,1352,163,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,QZZGJDVWLFXDLK-UHFFFAOYSA-N,"InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)",CCCCCCCCCCCCCCCCCCCCCCCC(=O)O,C24H48O2,pos_2_2proton2acetonitrile,368.3654307759999,QZZGJDVWLFXDLK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5676,1351,639,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,SXFSQZDSUWACKX-UHFFFAOYSA-N,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)",CSCCC(=O)C(=O)O,C5H8O3S,pos_1_1proton1isopropanol,148.019415116,SXFSQZDSUWACKX,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5677,1351,639,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,BKAJNAXTPSGJCU-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CC(C)CC(=O)C(=O)O,C6H10O3,pos_1_1proton1dmso,130.06299418,BKAJNAXTPSGJCU,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5678,1351,639,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,XNIHZNNZJHYHLC-UHFFFAOYSA-N,"InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)",CCCCC(=O)C(=O)O,C6H10O3,pos_1_1proton1dmso,130.06299418,XNIHZNNZJHYHLC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5679,1351,639,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,GRUGZHAOXOPASC-UHFFFAOYSA-N,"InChI=1S/C7H12O3S/c1-11-5-3-2-4-6(8)7(9)10/h2-5H2,1H3,(H,9,10)",CSCCCCC(=O)C(=O)O,C7H12O3S,pos_1_1proton1methanol,176.050715244,GRUGZHAOXOPASC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5680,1350,-1,,,,0.787033,ISDB,OUYCCCASQSFEME-UHFFFAOYSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",NC(Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,0,7.148132085800171
5681,1350,-1,,,,0.787033,ISDB,OUYCCCASQSFEME-QMMMGPOBSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Periplaneta americana,48288.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Blattodea'],['Blattidae'],['Unknown'],['Dictyoptera'],['Periplaneta americana'],4,0,7.148132085800171
5682,1350,-1,,,,0.787033,ISDB,OUYCCCASQSFEME-MRVPVSSYSA-N,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1",N[C@H](Cc1ccc(O)cc1)C(=O)O,C9H11NO3,,181.073893212,OUYCCCASQSFEME,Amino acids and Peptides,Small peptides,Aminoacids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,0,7.148132085800171
5683,1348,63,Amino acids and Peptides,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1proton1ethylamine,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,1,6.5
5684,1347,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1ammonium,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
5685,1347,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,TZPBMNKOLMSJPF-BZNQNGANSA-N,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O8,pos_1_1proton1ammonium,300.084517472,TZPBMNKOLMSJPF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
5686,1347,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XWTGDGASXRARSP-HMUNZLOLSA-N,"InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,C13H16O8,pos_1_1proton1ammonium,300.084517472,XWTGDGASXRARSP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5
5687,1347,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1ammonium,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
5688,1347,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KOUKJYNKOCFWNE-JBYGLJPXSA-N,"InChI=1S/C13H16O8/c14-5-8(16)10(18)12(20)13(21)11(19)9(17)6-1-3-7(15)4-2-6/h1-4,8,10,12-16,18,20-21H,5H2/t8-,10-,12+,13+/m1/s1",O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(O)cc1,C13H16O8,pos_1_1proton1ammonium,300.084517472,KOUKJYNKOCFWNE,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5
5689,1346,362,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,OCWLYWIFNDCWRZ-UHFFFAOYSA-N,"InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3",CCC(C)C(=O)OC,C6H12O2,pos_1_1proton1acetonitrile,116.083729624,OCWLYWIFNDCWRZ,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5690,1346,362,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,FLIACVVOZYBSBS-UHFFFAOYSA-N,"InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3",CCCCCCCCCCCCCCCC(=O)OC,C17H34O2,pos_2_2sodium,270.255880328,FLIACVVOZYBSBS,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
5691,1346,362,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,FLIACVVOZYBSBS-UHFFFAOYSA-N,"InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3",CCCCCCCCCCCCCCCC(=O)OC,C17H34O2,pos_2_2sodium,270.255880328,FLIACVVOZYBSBS,Fatty acids,Fatty esters,Wax monoesters,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
5692,1346,362,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,FLIACVVOZYBSBS-UHFFFAOYSA-N,"InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3",CCCCCCCCCCCCCCCC(=O)OC,C17H34O2,pos_2_2sodium,270.255880328,FLIACVVOZYBSBS,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
5693,1346,362,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,FLIACVVOZYBSBS-UHFFFAOYSA-N,"InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3",CCCCCCCCCCCCCCCC(=O)OC,C17H34O2,pos_2_2sodium,270.255880328,FLIACVVOZYBSBS,Fatty acids,Fatty esters,Wax monoesters,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
5694,1344,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5695,1344,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
5696,1344,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
5697,1344,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
5698,1344,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,3,7.5
5699,1344,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1sodium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,3,7.5
5700,1344,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1sodium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
5701,1343,-1,,,,0.33153942,ISDB,GTBFQOGSRWBGDY-UJHNSAFVSA-N,"InChI=1S/C27H34O/c1-24(2)21-11-13-27-15-14-25(3,18-27)12-10-22(27)26(21,4)17-20(23(24)28)16-19-8-6-5-7-9-19/h5-9,14-16,21-22H,10-13,17-18H2,1-4H3/b20-16+/t21-,22+,25-,26-,27+/m1/s1",CC1(C)C(=O)/C(=C/c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3,C27H34O,,374.260965708,GTBFQOGSRWBGDY,Terpenoids,Diterpenoids,Beyerane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,0,5.3261576890945435
5702,1342,19,Fatty acids,Sphingolipids,Sphingoid bases,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_1_1proton1ethylamine,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
5703,1342,19,Fatty acids,Sphingolipids,Sphingoid bases,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_1_1proton1ethylamine,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
5704,1341,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.62652856,ISDB,BOWVQLFMWHZBEF-KTKRTIGZSA-N,"InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)NCCO,C20H39NO2,,325.298079488,BOWVQLFMWHZBEF,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,8.00611424446106
5705,1341,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.62652856,ISDB,BOWVQLFMWHZBEF-KTKRTIGZSA-N,"InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)NCCO,C20H39NO2,,325.298079488,BOWVQLFMWHZBEF,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.00611424446106
5706,1340,473,Fatty acids,Apocarotenoids,Oxo fatty acids,0.0,MS1_match,TWAIOPPFLZEXCO-UHFFFAOYSA-N,"InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)",CSCCCCCC(=O)C(=O)O,C8H14O3S,pos_2MHNH3,190.066365308,TWAIOPPFLZEXCO,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5707,1339,-1,,,,0.0,MS1_match,NYQBYASWHVRESG-MIMYLULJSA-N,"InChI=1S/C13H18N2O4/c1-8(16)11(13(18)19)15-12(17)10(14)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1",C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,C13H18N2O4,pos_1_minus1proton1iron,266.126657056,NYQBYASWHVRESG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5708,1338,-1,,,,0.0,MS1_match,JQPZSQYKXDAZDQ-FUCWOQKUSA-N,"InChI=1S/C28H30O18/c1-41-11-3-2-8(4-10(11)30)24-20(35)17(32)15-12(43-24)5-9(42-27-23(38)19(34)21(36)25(46-27)26(39)40)6-13(15)44-28-22(37)18(33)16(31)14(7-29)45-28/h2-6,14,16,18-19,21-23,25,27-31,33-38H,7H2,1H3,(H,39,40)/t14-,16+,18-,19-,21-,22+,23-,25+,27+,28+/m0/s1",COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c2O)cc1O,C28H30O18,pos_2_2proton,654.14321412,JQPZSQYKXDAZDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Alyssum turkestanicum,283554.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Alyssum'],['Alyssum turkestanicum'],6,0,6.0
5709,1338,-1,,,,0.0,MS1_match,JQPZSQYKXDAZDQ-FUCWOQKUSA-N,"InChI=1S/C28H30O18/c1-41-11-3-2-8(4-10(11)30)24-20(35)17(32)15-12(43-24)5-9(42-27-23(38)19(34)21(36)25(46-27)26(39)40)6-13(15)44-28-22(37)18(33)16(31)14(7-29)45-28/h2-6,14,16,18-19,21-23,25,27-31,33-38H,7H2,1H3,(H,39,40)/t14-,16+,18-,19-,21-,22+,23-,25+,27+,28+/m0/s1",COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c2O)cc1O,C28H30O18,pos_2_2proton,654.14321412,JQPZSQYKXDAZDQ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Alyssum desertorum,957167.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Alyssum'],['Alyssum desertorum'],6,0,6.0
5710,1337,46,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5711,1337,46,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5712,1337,46,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
5713,1337,46,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,AUHZEENZYGFFBQ-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3",Cc1cc(C)cc(C)c1,C9H12,pos_1_1proton1ammonium,120.093900384,AUHZEENZYGFFBQ,,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
5714,1335,362,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,NUKZAGXMHTUAFE-UHFFFAOYSA-N,"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3",CCCCCC(=O)OC,C7H14O2,pos_1_1proton1acetonitrile,130.099379688,NUKZAGXMHTUAFE,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
5715,1335,362,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,NUKZAGXMHTUAFE-UHFFFAOYSA-N,"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3",CCCCCC(=O)OC,C7H14O2,pos_1_1proton1acetonitrile,130.099379688,NUKZAGXMHTUAFE,Fatty acids,Fatty esters,Wax monoesters,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
5716,1335,362,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,NUKZAGXMHTUAFE-UHFFFAOYSA-N,"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3",CCCCCC(=O)OC,C7H14O2,pos_1_1proton1acetonitrile,130.099379688,NUKZAGXMHTUAFE,Fatty acids,Fatty esters,Wax monoesters,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
5717,1335,362,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,HPEUJPJOZXNMSJ-UHFFFAOYSA-N,"InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3",CCCCCCCCCCCCCCCCCC(=O)OC,C19H38O2,pos_2_2sodium,298.287180456,HPEUJPJOZXNMSJ,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
5718,1334,596,Terpenoids,Apocarotenoids,Apocarotenoids (β-),0.3638003,ISDB,GTBFQOGSRWBGDY-UJHNSAFVSA-N,"InChI=1S/C27H34O/c1-24(2)21-11-13-27-15-14-25(3,18-27)12-10-22(27)26(21,4)17-20(23(24)28)16-19-8-6-5-7-9-19/h5-9,14-16,21-22H,10-13,17-18H2,1-4H3/b20-16+/t21-,22+,25-,26-,27+/m1/s1",CC1(C)C(=O)/C(=C/c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3,C27H34O,,374.260965708,GTBFQOGSRWBGDY,Terpenoids,Diterpenoids,Beyerane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,1,5.955201148986816
5719,1333,-1,,,,0.0,MS1_match,NKISQZKBGVJCKA-URWSZGRFSA-N,"InChI=1S/C17H20O9/c1-22-11-7-10(8-12(23-2)16(11)20)5-6-14(18)26-13(17(21)25-4)9-15(19)24-3/h5-8,13,20H,9H2,1-4H3/b6-5+/t13-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)OC,C17H20O9,pos_1_1proton1ammonium,368.11073222,NKISQZKBGVJCKA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5720,1333,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5721,1333,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5722,1333,-1,,,,0.0,MS1_match,XHCADAYNFIFUHF-TVKJYDDYSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.0794320919999,XHCADAYNFIFUHF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5723,1333,-1,,,,0.0,MS1_match,UKFVKXGKUQLPDS-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(6-11(23-2)14(10)20)3-4-13(19)24-15(21)9(16)7-12(17)18/h3-6,9,16,20H,7H2,1-2H3,(H,17,18)/b4-3+",COc1cc(/C=C/C(=O)OC(=O)C(O)CC(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,UKFVKXGKUQLPDS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5724,1333,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5725,1333,-1,,,,0.0,MS1_match,WNBCMONIPIJTSB-BGNCJLHMSA-N,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O9,pos_1_1proton1ethylamine,340.07943209199993,WNBCMONIPIJTSB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5726,1333,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5727,1333,-1,,,,0.0,MS1_match,KTVLKWLYWMXIHT-ONEGZZNKSA-N,"InChI=1S/C15H16O9/c1-23-9-5-8(6-10(24-2)13(9)19)3-4-11(16)15(22,14(20)21)7-12(17)18/h3-6,19,22H,7H2,1-2H3,(H,17,18)(H,20,21)/b4-3+",COc1cc(/C=C/C(=O)C(O)(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,KTVLKWLYWMXIHT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5728,1333,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5729,1333,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UHFFFAOYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)",COc1cc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5730,1333,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5731,1333,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
5732,1333,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5733,1333,-1,,,,0.0,MS1_match,DUDGAPSRYCQPBG-UFFNRZRYSA-N,"InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,DUDGAPSRYCQPBG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5734,1333,-1,,,,0.0,MS1_match,SVOZVFTXNDIEBH-NWALNABHSA-N,"InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1OC(=O)[C@@H](O)CC(=O)O,C15H16O9,pos_1_1proton1ethylamine,340.079432092,SVOZVFTXNDIEBH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5735,1332,-1,,,,0.0,MS1_match,OZKVQSNRAFPWMK-URUUWQEUSA-N,"InChI=1S/C16H31NO11S3/c1-30(22,23)9-7-5-3-2-4-6-8-12(17-28-31(24,25)26)29-16-15(21)14(20)13(19)11(10-18)27-16/h11,13-16,18-21H,2-10H2,1H3,(H,24,25,26)/b17-12-/t11-,13-,14+,15-,16+/m1/s1",CS(=O)(=O)CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO11S3,pos_2_2proton3acetonitrile,509.105923812,OZKVQSNRAFPWMK,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
5736,1331,206,Fatty acids,Steroids,Estrane steroids,0.31064305,ISDB,ACHDMUPTZYZIGR-CUHSZNQNSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+",CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O,C18H28O3,,292.203844756,ACHDMUPTZYZIGR,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,7.74257218837738
5737,1330,263,Amino acids and Peptides,Tetramate alkaloids,Pyrrocidine tetramate alkaloids,0.2177425,ISDB,SELHCSAKGVTRBZ-ZOUKQTFFSA-N,"InChI=1S/C32H39NO4/c1-17-12-18(2)24-26-22-23(30(24,5)13-17)19(3)14-29(4)10-11-31(27(34)25(22)29)16-32(36,33-28(31)35)15-20-6-8-21(37-26)9-7-20/h6-11,14,17-18,22-26,36H,12-13,15-16H2,1-5H3,(H,33,35)/t17-,18+,22+,23-,24+,25+,26+,29+,30+,31+,32-/m1/s1",CC1=C[C@]2(C)C=C[C@]34C[C@](O)(Cc5ccc(cc5)O[C@H]5[C@H]([C@H]2C3=O)[C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]51)NC4=O,C32H39NO4,,501.287908728,SELHCSAKGVTRBZ,Alkaloids,Tetramate alkaloids,Pyrrocidine tetramate alkaloids,Penicillium,199764.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Penicillium'],['Unknown'],1,3,3.3709700107574463
5738,1329,-1,,,,0.7934975,ISDB,SKOJWJADWCAPSY-FGZHOGPDSA-N,"InChI=1S/C23H48NO7P/c1-20(2)14-12-10-8-7-9-11-13-15-21(3)23(26)29-18-22(25)19-31-32(27,28)30-17-16-24(4,5)6/h20-22,25H,7-19H2,1-6H3/t21-,22-/m1/s1",CC(C)CCCCCCCCC[C@@H](C)C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C23H48NO7P,,481.316839506,SKOJWJADWCAPSY,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Stelletta,662723.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Tetractinellida'],['Ancorinidae'],['Unknown'],['Stelletta'],['Unknown'],2,0,5.17399001121521
5739,1328,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,VOXZDWNPVJITMN-WKUFJEKOSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O,C18H24O2,pos_2_2proton,272.177630008,VOXZDWNPVJITMN,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5740,1328,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PPBRXRYQALVLMV-UHFFFAOYSA-N,"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",C=Cc1ccccc1,C8H8,pos_1_1proton1methanol,104.062600256,PPBRXRYQALVLMV,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5741,1327,-1,,,,0.0,MS1_match,WLJVNTCWHIRURA-UHFFFAOYSA-N,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",O=C(O)CCCCCC(=O)O,C7H12O4,pos_2MHCH3CN,160.073558864,WLJVNTCWHIRURA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5742,1326,-1,,,,0.0,MS1_match,KPWVOGVVWHEBEG-UHFFFAOYSA-N,"InChI=1S/C10H23NO2S/c1-14(12,13)10-8-6-4-2-3-5-7-9-11/h2-11H2,1H3",CS(=O)(=O)CCCCCCCCCN,C10H23NO2S,pos_1_1proton1acetonitrile,221.144949976,KPWVOGVVWHEBEG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
5743,1326,-1,,,,0.0,MS1_match,AUWQPTCUIRSWGE-UHFFFAOYSA-N,"InChI=1S/C12H26N2O2S/c1-11(2)14-12(15)13-9-7-5-4-6-8-10-17(3)16/h11H,4-10H2,1-3H3,(H2,13,14,15)",CC(C)NC(=O)NCCCCCCC[S+](C)[O-],C12H26N2O2S,pos_1_1proton,262.171499072,AUWQPTCUIRSWGE,Alkaloids,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,6.0
5744,1325,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5
5745,1325,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
5746,1325,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
5747,1325,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
5748,1325,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
5749,1325,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
5750,1325,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5
5751,1325,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
5752,1317,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,GEZJVEGHJRPQEX-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(15)3-6(7)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H16O9,pos_1_1proton1ammonium,316.079432092,GEZJVEGHJRPQEX,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
5753,1317,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CBTFERBMQQAROP-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C13H16O9,pos_1_1proton1ammonium,316.07943209199993,CBTFERBMQQAROP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5
5754,1317,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CBTFERBMQQAROP-BZNQNGANSA-N,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1",O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C13H16O9,pos_1_1proton1ammonium,316.07943209199993,CBTFERBMQQAROP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5
5755,1317,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KVRUHZSAKSIVTD-JEUROIALSA-N,"InChI=1S/C13H16O9/c14-4-7-9(16)10(17)11(18)13(22-7)21-6-3-1-2-5(8(6)15)12(19)20/h1-3,7,9-11,13-18H,4H2,(H,19,20)/t7-,9-,10+,11-,13-/m1/s1",O=C(O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,C13H16O9,pos_1_1proton1ammonium,316.079432092,KVRUHZSAKSIVTD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5
5756,1315,-1,,,,0.52434164,ISDB,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.097366571426392
5757,1313,-1,,,,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea purpurea,87526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea purpurea'],1,0,2.68143093585968
5758,1313,-1,,,,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sintenense,5478628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sintenense'],1,0,2.68143093585968
5759,1313,-1,,,,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,0,2.68143093585968
5760,1313,-1,,,,0.42035773,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,0,2.68143093585968
5761,1313,-1,,,,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper peepuloides,6031282.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper peepuloides'],1,0,2.68143093585968
5762,1313,-1,,,,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,0,2.68143093585968
5763,1313,-1,,,,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Leucocyclus formosus,616330.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Leucocyclus'],['Leucocyclus formosus'],1,0,2.68143093585968
5764,1313,-1,,,,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper formosum,6030745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper formosum'],1,0,2.68143093585968
5765,1313,-1,,,,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Anacyclus pyrethrum,531427.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Anacyclus'],['Anacyclus pyrethrum'],1,0,2.68143093585968
5766,1313,-1,,,,0.42035773,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,0,2.68143093585968
5767,1313,-1,,,,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,2.68143093585968
5768,1313,-1,,,,0.42035773,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,0,2.68143093585968
5769,1313,-1,,,,0.42035773,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea angustifolia,618371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea angustifolia'],1,0,2.68143093585968
5770,1313,-1,,,,0.42035773,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea pallida,608924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea pallida'],1,0,2.68143093585968
5771,1312,785,Amino acids and Peptides,Small peptides,Aminoacids,0.86145025,ISDB,FFEARJCKVFRZRR-BYPYZUCNSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CSCC[C@H](N)C(=O)O,C5H11NO2S,,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,10.945801019668579
5772,1312,785,Amino acids and Peptides,Small peptides,Aminoacids,0.86145025,ISDB,FFEARJCKVFRZRR-BYPYZUCNSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CSCC[C@H](N)C(=O)O,C5H11NO2S,,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,10.945801019668579
5773,1312,785,Amino acids and Peptides,Small peptides,Aminoacids,0.86145025,ISDB,FFEARJCKVFRZRR-UHFFFAOYSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",CSCCC(N)C(=O)O,C5H11NO2S,,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.945801019668579
5774,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
5775,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5
5776,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
5777,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
5778,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,1,6.5
5779,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5
5780,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tataria,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,1,6.5
5781,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tatarica,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,1,6.5
5782,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5
5783,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
5784,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
5785,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
5786,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5
5787,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
5788,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
5789,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,1,6.5
5790,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5
5791,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1methanol,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
5792,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,IJFXRHURBJZNAO-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1cccc(O)c1,C7H6O3,pos_1_1proton1methanol,138.031694052,IJFXRHURBJZNAO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
5793,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1methanol,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
5794,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,IBGBGRVKPALMCQ-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",O=Cc1ccc(O)c(O)c1,C7H6O3,pos_1_1proton1methanol,138.031694052,IBGBGRVKPALMCQ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5
5795,1311,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,JSDFYXMSUKTBCA-NCLBNDFESA-N,"InChI=1S/C16H20O8/c1-23-12(19)3-2-8-4-9(6-10(18)5-8)16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16?/m1/s1",COC(=O)/C=C/c1cc(O)cc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O8,pos_2_2proton,340.1158176,JSDFYXMSUKTBCA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5
5796,1309,-1,,,,0.58250713,ISDB,,,,,,,ZDBLXLQFRZTIIU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.330028533935547
5797,1307,610,Shikimates and Phenylpropanoids,Saccharides,Disaccharides,0.0,MS1_match,AQTKXCPRNZDOJU-SYHAXYEDSA-N,"InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1",OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C9H18O8,pos_2_1proton1potassium,254.100167536,AQTKXCPRNZDOJU,Carbohydrates,Saccharides,Disaccharides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
5798,1307,610,Shikimates and Phenylpropanoids,Saccharides,Disaccharides,0.0,MS1_match,AQTKXCPRNZDOJU-UHFFFAOYSA-N,"InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2",OCC(CO)OC1OC(CO)C(O)C(O)C1O,C9H18O8,pos_2_1proton1potassium,254.100167536,AQTKXCPRNZDOJU,Carbohydrates,Saccharides,Disaccharides,Arabidopsis,309275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Unknown'],6,3,7.5
5799,1307,610,Shikimates and Phenylpropanoids,Saccharides,Disaccharides,0.0,MS1_match,AQTKXCPRNZDOJU-SYHAXYEDSA-N,"InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1",OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C9H18O8,pos_2_1proton1potassium,254.100167536,AQTKXCPRNZDOJU,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5800,1306,44,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-MFIRQCQASA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5801,1306,44,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
5802,1306,44,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-WUEWZUKVSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13-,14-,15+/m1/s1",O=S(=O)(O)O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
5803,1306,44,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
5804,1306,44,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
5805,1306,44,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
5806,1306,44,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UHFFFAOYSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)",O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
5807,1306,44,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-MFIRQCQASA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5
5808,1306,44,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5
5809,1306,44,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Barbarea plantaginea,3932630.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea plantaginea'],6,3,7.5
5810,1306,44,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-WUEWZUKVSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13-,14-,15+/m1/s1",O=S(=O)(O)O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
5811,1306,44,Shikimates and Phenylpropanoids,Amino acid glycosides,Glucosinolates,0.0,MS1_match,CKIJIGYDFNXSET-UFYKKMGGSA-N,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m0/s1",O=S(=O)(O)O/N=C(\CCc1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C15H21NO9S2,pos_1_1proton1ethylamine,423.065773252,CKIJIGYDFNXSET,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Cardamine cordifolia,757188.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine cordifolia'],6,3,7.5
5812,1305,20,Carbohydrates,Lysine alkaloids,Piperidine alkaloids,0.42230773,ISDB,BUGJJLOUCDBMAS-UHFFFAOYSA-N,"InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-4-8(15)10(17)11(18)9(16)5-14/h6-7,9-11,13-14,16-18H,3-5H2,1-2H3,(H,19,20)",CC(C)CC(NCC(=O)C(O)C(O)C(O)CO)C(=O)O,C12H23NO7,,293.14745207600004,BUGJJLOUCDBMAS,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Vicia faba,539544.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Vicia'],['Vicia faba'],4,1,6.189230918884277
5813,1304,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.9198785,ISDB,OIUBYZLTFSLSBY-HMGRVEAOSA-N,"InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1",O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,C21H20O12,,464.0954760799998,OIUBYZLTFSLSBY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,11.179513931274414
5814,1303,-1,,,,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1proton1ethylamine,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
5815,1301,327,Fatty acids,Sphingolipids,Sphingoid bases,0.5491424,ISDB,,,,,,,NENYILIQUDSQCC,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.1965696811676025
5816,1299,-1,,,,0.38078654,ISDB,HRAQMGWTPNOILP-UHFFFAOYSA-N,"InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3",CCOC(=O)c1ccc(OCC)cc1,C11H14O3,,194.094294308,HRAQMGWTPNOILP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Mangifera indica,807634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Anacardiaceae'],['Unknown'],['Mangifera'],['Mangifera indica'],4,0,5.523146152496338
5817,1299,-1,,,,0.38078654,ISDB,HRAQMGWTPNOILP-UHFFFAOYSA-N,"InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3",CCOC(=O)c1ccc(OCC)cc1,C11H14O3,,194.094294308,HRAQMGWTPNOILP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,0,5.523146152496338
5818,1297,-1,,,,0.0,MS1_match,XAEWTDMGFGHWFK-IMJSIDKUSA-N,"InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t3-,4-/m0/s1",C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O,C7H12N2O5,pos_1_minus1proton1magnesium,204.074621484,XAEWTDMGFGHWFK,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5819,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Cheilocostus speciosus,251296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Costaceae'],['Unknown'],['Cheilocostus'],['Cheilocostus speciosus'],4,0,5.365437388420105
5820,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Vitex negundo var. cannabifolia,883037.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Unknown'],['Vitex'],['Vitex negundo'],4,0,5.365437388420105
5821,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Cullen plicatum,3919781.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Psoraleeae'],['Cullen'],['Cullen plicatum'],4,0,5.365437388420105
5822,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Muntingia calabura,711767.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Muntingiaceae'],['Unknown'],['Muntingia'],['Muntingia calabura'],4,0,5.365437388420105
5823,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Parentucellia latifolia,981066.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Orobanchaceae'],['Rhinantheae'],['Parentucellia'],['Parentucellia latifolia'],4,0,5.365437388420105
5824,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-UHFFFAOYSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3",CC1=C(C)C(=O)C(CCC(C)(O)CCCC(C)CCCC(C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Ardisia cornudentata,300827.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Primulaceae'],['Unknown'],['Ardisia'],['Ardisia cornudentata'],4,0,5.365437388420105
5825,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Photinia lucida,346362.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Maleae'],['Photinia'],['Photinia lucida'],4,0,5.365437388420105
5826,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Pourthiaea arguta,3903609.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Maleae'],['Pourthiaea'],['Pourthiaea arguta'],4,0,5.365437388420105
5827,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Tripolium vulgare,397481.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Tripolium'],['Tripolium vulgare'],4,0,5.365437388420105
5828,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Tripolium pannonicum,989947.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Tripolium'],['Tripolium pannonicum'],4,0,5.365437388420105
5829,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Garcinia multiflora,835259.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Clusiaceae'],['Garcinieae'],['Garcinia'],['Garcinia multiflora'],4,0,5.365437388420105
5830,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Myriactis humilis,11086.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Myriactis'],['Myriactis humilis'],4,0,5.365437388420105
5831,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-UHFFFAOYSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3",CC1=C(C)C(=O)C(CCC(C)(O)CCCC(C)CCCC(C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Garcinia paucinervis,6099823.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Clusiaceae'],['Garcinieae'],['Garcinia'],['Garcinia paucinervis'],4,0,5.365437388420105
5832,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Swertia angustifolia,776375.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Gentianaceae'],['Gentianeae'],['Swertia'],['Swertia angustifolia'],4,0,5.365437388420105
5833,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Synsepalum dulcificum,208039.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Sapotaceae'],['Unknown'],['Synsepalum'],['Synsepalum dulcificum'],4,0,5.365437388420105
5834,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Nepeta tuberosa,830208.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Mentheae'],['Nepeta'],['Nepeta tuberosa'],4,0,5.365437388420105
5835,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Fatoua pilosa,892946.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Moraceae'],['Unknown'],['Fatoua'],['Fatoua pilosa'],4,0,5.365437388420105
5836,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Fatoua villosa,210683.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Moraceae'],['Unknown'],['Fatoua'],['Fatoua villosa'],4,0,5.365437388420105
5837,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Garcinia linii,6099763.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Clusiaceae'],['Garcinieae'],['Garcinia'],['Garcinia linii'],4,0,5.365437388420105
5838,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Bidens pilosa,315599.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Coreopsideae'],['Bidens'],['Bidens pilosa'],4,0,5.365437388420105
5839,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Beilschmiedia tsangii,5699365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Beilschmiedia'],['Beilschmiedia tsangii'],4,0,5.365437388420105
5840,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Litsea acutivena,18346.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Litsea'],['Litsea acutivena'],4,0,5.365437388420105
5841,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Cryptocarya chinensis,445161.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Cryptocarya'],['Cryptocarya chinensis'],4,0,5.365437388420105
5842,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Ixora coccinea,611963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora coccinea'],4,0,5.365437388420105
5843,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Himalaiella deltoidea,210424.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Himalaiella'],['Himalaiella deltoidea'],4,0,5.365437388420105
5844,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IHMCZWCLSA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Zanthoxylum beecheyanum,743556.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum beecheyanum'],4,0,5.365437388420105
5845,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Beilschmiedia erythrophloia,3867009.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Beilschmiedia'],['Beilschmiedia erythrophloia'],4,0,5.365437388420105
5846,1294,-1,,,,0.34135935,ISDB,LTVDFSLWFKLJDQ-IEOSBIPESA-N,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O,C29H50O3,,446.3759954599999,LTVDFSLWFKLJDQ,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Vitex negundo,614659.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Unknown'],['Vitex'],['Vitex negundo'],4,0,5.365437388420105
5847,1292,19,Fatty acids,Sphingolipids,Sphingoid bases,0.76101154,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.54404616355896
5848,1292,19,Fatty acids,Sphingolipids,Sphingoid bases,0.76101154,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.54404616355896
5849,1292,19,Fatty acids,Sphingolipids,Sphingoid bases,0.76101154,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.54404616355896
5850,1291,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
5851,1291,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5
5852,1291,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
5853,1291,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
5854,1291,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,1,6.5
5855,1291,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,1,6.5
5856,1291,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
5857,1288,-1,,,,0.0,MS1_match,DFPMSGMNTNDNHN-ZPHOTFPESA-N,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H32O14,pos_1_1sodium,580.179205704,DFPMSGMNTNDNHN,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5858,1287,3,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.3275079,ISDB,VJUZSHIQLQQUEB-PKROKKKQSA-N,"InChI=1S/C42H46O24/c43-12-23-28(51)32(55)35(58)40(61-23)59-18-10-21(49)27-22(11-18)60-36(16-3-5-17(46)6-4-16)37(31(27)54)65-42-39(34(57)30(53)25(14-45)63-42)66-41-38(33(56)29(52)24(13-44)62-41)64-26(50)8-2-15-1-7-19(47)20(48)9-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/b8-2+/t23-,24-,25+,28+,29+,30+,32-,33+,34-,35+,38+,39-,40+,41-,42-/m0/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O[C@@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](CO)[C@@H](O)[C@H]1O,C42H46O24,,934.2379023520004,VJUZSHIQLQQUEB,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,8.810031652450562
5859,1286,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,9.756895065307617
5860,1286,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,9.756895065307617
5861,1286,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,1,9.756895065307617
5862,1286,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-IXWMQOLASA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+",CCCCC/C=C\C/C=C/CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,9.756895065307617
5863,1286,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,9.756895065307617
5864,1286,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,9.756895065307617
5865,1286,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.756895065307617
5866,1286,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.756895065307617
5867,1286,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,1,9.756895065307617
5868,1286,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,1,9.756895065307617
5869,1286,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.756895065307617
5870,1286,327,Fatty acids,Sphingolipids,Sphingoid bases,0.81422377,ISDB,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,1,9.756895065307617
5871,1285,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.52036536,ISDB,XRIDGQVLGQMCMX-OLEFQQMKSA-N,"InChI=1S/C15H16O7/c1-20-12-6-9(2-4-10(12)16)3-5-14(18)21-8-13-11(17)7-15(19)22-13/h2-6,11,13,16-17H,7-8H2,1H3/b5-3+/t11-,13+/m0/s1",COc1cc(/C=C/C(=O)OC[C@H]2OC(=O)C[C@@H]2O)ccc1O,C15H16O7,,308.089602852,XRIDGQVLGQMCMX,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Clematis terniflora var. mandshurica,446556.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Anemoneae'],['Clematis'],['Clematis terniflora'],4,1,6.581461429595947
5872,1284,-1,,,,0.0,MS1_match,RDBVQLRPLJFYBG-UHFFFAOYSA-N,"InChI=1S/C18H21N5O5/c1-27-11-5-3-2-4-10(11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)",COc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,C18H21N5O5,pos_1_1proton1dmso,387.1542687719999,RDBVQLRPLJFYBG,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5873,1284,-1,,,,0.0,MS1_match,YUPMHVHUPBAVAS-UHFFFAOYSA-N,"InChI=1S/C18H21N5O5/c1-27-11-4-2-3-10(5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)",COc1cccc(CNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)c1,C18H21N5O5,pos_1_1proton1dmso,387.1542687719999,YUPMHVHUPBAVAS,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5874,1280,19,Fatty acids,Sphingolipids,Sphingoid bases,0.52457935,ISDB,YVWNECBAHBJBSI-ROFKMXSVSA-N,"InChI=1S/C13H23NO/c1-5-6-7-10(2)8-11(3)9-12(4)13(14)15/h8-10H,5-7H2,1-4H3,(H2,14,15)/b11-8+,12-9+/t10-/m1/s1",CCCC[C@@H](C)/C=C(C)/C=C(\C)C(N)=O,C13H23NO,,209.177964356,YVWNECBAHBJBSI,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Streptomyces flaveus,57223.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Streptomyces flaveus'],0,0,2.0983173847198486
5875,1279,213,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35395288,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,8.915811538696289
5876,1279,213,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35395288,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,8.915811538696289
5877,1279,213,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35395288,ISDB,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,8.915811538696289
5878,1279,213,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.35395288,ISDB,PMOWTIHVNWZYFI-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccccc1O,C9H8O3,,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.915811538696289
5879,1278,596,Terpenoids,Apocarotenoids,Apocarotenoids (β-),0.496666,ISDB,HQPQTQQUHPFUOA-ZCPYHVQDSA-N,"InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+/t25-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O)C(C)(C)C[C@H](O)C1,C27H36O2,,392.271530392,HQPQTQQUHPFUOA,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,3,7.486664056777954
5880,1276,-1,,,,0.0,MS1_match,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,pos_1_1proton1methanol,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5881,1271,-1,,,,0.0,MS1_match,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,pos_2MH,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5882,1269,-1,,,,0.0,MS1_match,JWYULKXTGMJKKM-JKSUJKDBSA-N,"InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16+/m0/s1",COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)ccc1O,C16H14O7,pos_1_1proton2acetonitrile,318.073952788,JWYULKXTGMJKKM,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
5883,1268,-1,,,,0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1sodium,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0
5884,1266,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea alba,1066131.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea alba'],1,3,5.202566146850586
5885,1266,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea deusta,720460.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea deusta'],1,3,5.202566146850586
5886,1266,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Psephellus dealbatus,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,3,5.202566146850586
5887,1266,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea montana,539760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea montana'],1,3,5.202566146850586
5888,1266,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea dealbata,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,3,5.202566146850586
5889,1266,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea cineraria,887129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea cineraria'],1,3,5.202566146850586
5890,1263,102,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.0,MS1_match,OCWLYWIFNDCWRZ-UHFFFAOYSA-N,"InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3",CCC(C)C(=O)OC,C6H12O2,pos_1_1proton1ammonium,116.083729624,OCWLYWIFNDCWRZ,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5891,1262,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WHUUTDBJXJRKMK-VKHMYHEASA-N,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",N[C@@H](CCC(=O)O)C(=O)O,C5H9NO4,pos_1_1proton,147.053157768,WHUUTDBJXJRKMK,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5
5892,1260,142,Amino acids and Peptides,Small peptides,Oxo fatty acids,0.0,MS1_match,KNFFJJFEYQLINT-UHFFFAOYSA-N,"InChI=1S/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3",CSCCCCC=NO,C6H13NOS,pos_1_1proton1isopropanol,147.071785036,KNFFJJFEYQLINT,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5893,1260,142,Amino acids and Peptides,Small peptides,Oxo fatty acids,0.0,MS1_match,LLTRNSKZFVUNLQ-UHFFFAOYSA-N,"InChI=1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3",CSCCCCCCC=NO,C8H17NOS,pos_1_1proton1methanol,175.103085164,LLTRNSKZFVUNLQ,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5894,1258,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,LWZACZCRAUQSLH-UHFFFAOYSA-N,"InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3",CC1(C)C=Cc2cc(-c3coc4cc(O)cc(O)c4c3=O)cc(O)c2O1,C20H16O6,pos_1_1proton2acetonitrile,352.094688232,LWZACZCRAUQSLH,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5895,1257,543,Terpenoids,Sesquiterpenoids,Pinane monoterpenoids,0.0,MS1_match,DCSCXTJOXBUFGB-YUMQZZPRSA-N,"InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8-/m0/s1",CC1=CC(=O)[C@@H]2C[C@@H]1C2(C)C,C10H14O,pos_1_1proton1methanol,150.104465068,DCSCXTJOXBUFGB,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
5896,1257,543,Terpenoids,Sesquiterpenoids,Pinane monoterpenoids,0.0,MS1_match,KMRMUZKLFIEVAO-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3",CC1(C)C2CC=C(C=O)C1C2,C10H14O,pos_1_1proton1methanol,150.104465068,KMRMUZKLFIEVAO,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
5897,1255,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,HSHNITRMYYLLCV-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",Cc1cc(=O)oc2cc(O)ccc12,C10H8O3,pos_1_1proton,176.047344116,HSHNITRMYYLLCV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5898,1255,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
5899,1255,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5900,1253,416,Alkaloids,Small peptides,Dipeptides,0.49187797,ISDB,,,,,,,GMURXYJSTRMISD,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.9675118923187256
5901,1252,374,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,GHOKWGTUZJEAQD-UHFFFAOYSA-N,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)",CC(C)(CO)C(O)C(=O)NCCC(=O)O,C9H17NO5,pos_2MFe,219.110672644,GHOKWGTUZJEAQD,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5902,1250,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.34599972,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,7.883998870849609
5903,1250,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.34599972,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,1,7.883998870849609
5904,1250,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.34599972,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,1,7.883998870849609
5905,1250,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.34599972,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,1,7.883998870849609
5906,1250,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.34599972,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,7.883998870849609
5907,1248,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RZRVFWGHJJZBJQ-XNISGKROSA-N,"InChI=1S/C16H17NO7/c1-22-17-7-9(10-4-2-3-5-11(10)17)6-15(20)14(19)24-13-12(18)8-23-16(13,15)21/h2-5,7,12-13,18,20-21H,6,8H2,1H3/t12-,13+,15+,16-/m0/s1",COn1cc(C[C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)c2ccccc21,C16H17NO7,pos_2MFe,335.100501884,RZRVFWGHJJZBJQ,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0
5908,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
5909,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0
5910,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0
5911,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
5912,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0
5913,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
5914,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,7.0
5915,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0
5916,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
5917,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,GUBGYTABKSRVRQ-ASMJPISFSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,7.0
5918,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,GUBGYTABKSRVRQ-YOLKTULGSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1",OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C12H22O11,pos_1_1sodium,342.116211524,GUBGYTABKSRVRQ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
5919,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
5920,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,DLRVVLDZNNYCBX-LDGFZSKTSA-N,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9+,10-,11-,12+/m1/s1",OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,DLRVVLDZNNYCBX,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
5921,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,HDTRYLNUVZCQOY-LIZSDCNHSA-N,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.11621152399994,HDTRYLNUVZCQOY,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
5922,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
5923,1247,665,Amino acids and Peptides,Saccharides,Cyanogenic glycosides,0.0,MS1_match,HIWPGCMGAMJNRG-RTPHMHGBSA-N,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C12H22O11,pos_1_1sodium,342.116211524,HIWPGCMGAMJNRG,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
5924,1246,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5925,1246,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
5926,1246,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
5927,1246,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
5928,1246,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,3,7.5
5929,1246,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,3,7.5
5930,1246,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ammonium,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
5931,1245,655,Polyketides,,,0.24567711,ISDB,GFTJDZSXIJIXDB-ARNLJNQMSA-N,"InChI=1S/C25H44O4/c1-4-6-8-10-12-14-15-17-19-21-23-25(3,29-24(21)26)28-22(27-23)20-18-16-13-11-9-7-5-2/h19,22-23H,4-18,20H2,1-3H3/t22-,23+,25-/m0/s1",CCCCCCCCCC=C1C(=O)O[C@]2(C)O[C@@H](CCCCCCCCC)O[C@H]12,C25H44O4,,408.323959888,GFTJDZSXIJIXDB,Polyketides,,,Litsea acutivena,18346.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Laurales'],['Lauraceae'],['Unknown'],['Litsea'],['Litsea acutivena'],4,1,5.48270845413208
5932,1242,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-UFZNHOCZSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21+,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.355260016,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5933,1242,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-SELDZKRUSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
5934,1242,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-GZKYLSGOSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5935,1242,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-UFZNHOCZSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21+,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.355260016,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5936,1242,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-SELDZKRUSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
5937,1242,-1,,,,0.0,MS1_match,SBSXXCCMIWEPEE-GZKYLSGOSA-N,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C28H48O4,pos_2MFe,448.35526001599993,SBSXXCCMIWEPEE,Terpenoids,Steroids,Cholestane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5938,1241,319,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,0.85319287,ISDB,ZIXNWOVXWUYDLX-IIJHBXAKSA-N,"InChI=1S/C22H33NO2/c1-14-12-23-13-16-7-6-15-4-3-5-18(15)22(11-9-19(24)25)20(23)17(14)8-10-21(16,22)2/h5,14-17,20H,3-4,6-13H2,1-2H3,(H,24,25)/t14-,15+,16-,17-,20+,21+,22+/m1/s1",C[C@@H]1CN2C[C@H]3CC[C@@H]4CCC=C4[C@@]4(CCC(=O)O)[C@@H]2[C@@H]1CC[C@@]34C,C22H33NO2,,343.251129296,ZIXNWOVXWUYDLX,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,Daphniphyllum calycinum,816930.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Daphniphyllaceae'],['Unknown'],['Daphniphyllum'],['Daphniphyllum calycinum'],4,3,8.912771463394165
5939,1239,-1,,,,0.0,MS1_match,XZYIQKMSOAQJCG-UHFFFAOYSA-N,"InChI=1S/C10H20O3S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H,11,12)",C[S+]([O-])CCCCCCCCC(=O)O,C10H20O3S,pos_1_1proton1ammonium,220.1133155,XZYIQKMSOAQJCG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5940,1239,-1,,,,0.0,MS1_match,NBXNZQFZGOQQPE-MRVPVSSYSA-N,"InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/t8-/m1/s1",CSCCCCCC[C@@H](N)C(=O)O,C9H19NO2S,pos_1_1proton1methanol,205.113649848,NBXNZQFZGOQQPE,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5941,1238,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DMQNLOWHFHPWEA-AATRIKPKSA-N,"InChI=1S/C13H16O5/c1-4-18-12(14)6-5-9-7-10(16-2)13(15)11(8-9)17-3/h5-8,15H,4H2,1-3H3/b6-5+",CCOC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C13H16O5,pos_1_1proton2acetonitrile,252.099773612,DMQNLOWHFHPWEA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5
5942,1235,-1,,,,0.0,MS1_match,JSDFYXMSUKTBCA-NCLBNDFESA-N,"InChI=1S/C16H20O8/c1-23-12(19)3-2-8-4-9(6-10(18)5-8)16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16?/m1/s1",COC(=O)/C=C/c1cc(O)cc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O8,pos_1_1proton1ethylamine,340.1158176,JSDFYXMSUKTBCA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
5943,1235,-1,,,,0.0,MS1_match,YHHSONZFOIEMCP-UHFFFAOYSA-O,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",C[N+](C)(C)CCOP(=O)(O)O,C5H15NO4P+,pos_2MHNH3,184.07332101009,YHHSONZFOIEMCP,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5944,1231,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1proton1ammonium,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
5945,1230,-1,,,,0.0,MS1_match,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,CIWBSHSKHKDKBQ,Polyketides,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5946,1230,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-REOHCLBHSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",C[C@H](O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.031694052,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
5947,1230,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",CC(O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.03169405199999,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5948,1230,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-REOHCLBHSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",C[C@H](O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.031694052,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
5949,1230,-1,,,,0.0,MS1_match,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",CC(O)C(=O)O,C3H6O3,pos_2MHCH3CN,90.03169405199999,JVTAAEKCZFNVCJ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5950,1230,-1,,,,0.0,MS1_match,RFSUNEUAIZKAJO-KVTDHHQDSA-N,"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1",OC[C@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,RFSUNEUAIZKAJO,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5951,1230,-1,,,,0.0,MS1_match,CDAISMWEOUEBRE-GPIVLXJGSA-N,"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,CDAISMWEOUEBRE,Carbohydrates,Polyols,Cyclitols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5952,1230,-1,,,,0.0,MS1_match,WQZGKKKJIJFFOK-URLGYRAOSA-N,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1",OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,WQZGKKKJIJFFOK,Carbohydrates,Saccharides,Disaccharides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5953,1230,-1,,,,0.0,MS1_match,WQZGKKKJIJFFOK-GASJEMHNSA-N,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1",OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,WQZGKKKJIJFFOK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5954,1230,-1,,,,0.0,MS1_match,BJHIKXHVCXFQLS-PUFIMZNGSA-N,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1",O=C(CO)[C@H](O)[C@H](O)[C@H](O)CO,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,BJHIKXHVCXFQLS,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5955,1230,-1,,,,0.0,MS1_match,BJHIKXHVCXFQLS-UYFOZJQFSA-N,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1",O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO,C6H12O6,pos_1_1proton1acetonitrile,180.063388104,BJHIKXHVCXFQLS,Carbohydrates,Saccharides,Monosaccharides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5956,1230,-1,,,,0.0,MS1_match,MBLBDJOUHNCFQT-LXGUWJNJSA-N,"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1",CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,C8H15NO6,pos_1_1proton,221.0899372,MBLBDJOUHNCFQT,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5957,1230,-1,,,,0.0,MS1_match,OVRNDRQMDRJTHS-FMDGEEDCSA-N,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,C8H15NO6,pos_1_1proton,221.0899372,OVRNDRQMDRJTHS,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5958,1230,-1,,,,0.0,MS1_match,UYUXSRADSPPKRZ-SKNVOMKLSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1",O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,UYUXSRADSPPKRZ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5959,1230,-1,,,,0.0,MS1_match,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,CIWBSHSKHKDKBQ,Polyketides,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5960,1230,-1,,,,0.0,MS1_match,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,C6H8O6,pos_1_1proton1ethylamine,176.032087976,CIWBSHSKHKDKBQ,Polyketides,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5961,1230,-1,,,,0.0,MS1_match,ALRHLSYJTWAHJZ-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)",O=C(O)CCO,C3H6O3,pos_2MHCH3CN,90.031694052,ALRHLSYJTWAHJZ,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5962,1230,-1,,,,0.0,MS1_match,RXKJFZQQPQGTFL-UHFFFAOYSA-N,"InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2",O=C(CO)CO,C3H6O3,pos_2MHCH3CN,90.031694052,RXKJFZQQPQGTFL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5963,1228,19,Fatty acids,Sphingolipids,Sphingoid bases,0.8110509,ISDB,SFIHQZFZMWZOJV-HZJYTTRNSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,4.744203567504883
5964,1228,19,Fatty acids,Sphingolipids,Sphingoid bases,0.8110509,ISDB,SFIHQZFZMWZOJV-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)",CCCCCC=CCC=CCCCCCCCC(N)=O,C18H33NO,,279.256214676,SFIHQZFZMWZOJV,Fatty acids,Fatty amides,Primary amides,Averrhoa bilimbi,829006.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Oxalidaceae'],['Unknown'],['Averrhoa'],['Averrhoa bilimbi'],1,1,4.744203567504883
5965,1226,404,Fatty acids,Octadecanoids,Other Octadecanoids,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1proton1ammonium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5966,1225,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton1ethylamine,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5967,1225,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton1ethylamine,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5968,1221,-1,,,,0.0,MS1_match,KKADPXVIOXHVKN-UHFFFAOYSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)",O=C(O)C(=O)Cc1ccc(O)cc1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,KKADPXVIOXHVKN,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5969,1221,-1,,,,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
5970,1221,-1,,,,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5971,1221,-1,,,,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5972,1221,-1,,,,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5973,1221,-1,,,,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
5974,1221,-1,,,,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
5975,1221,-1,,,,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
5976,1221,-1,,,,0.0,MS1_match,BSYNRYMUTXBXSQ-UHFFFAOYSA-N,"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",CC(=O)Oc1ccccc1C(=O)O,C9H8O4,pos_1_1sodium1acetonitrile,180.042258736,BSYNRYMUTXBXSQ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
5977,1220,463,Fatty acids,Fatty esters,Fatty acyl carnitines,0.97135454,ISDB,,,,,,,PVOQPLSKYNZHOT,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.885418176651001
5978,1219,-1,,,,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1sodium,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
5979,1217,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ODHCTXKNWHHXJC-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)",O=C1CCC(C(=O)O)N1,C5H7NO3,pos_1_1proton,129.042593084,ODHCTXKNWHHXJC,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5980,1217,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WFOFKRKDDKGRIK-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)",O=C(O)C1CC(O)C=N1,C5H7NO3,pos_1_1proton,129.042593084,WFOFKRKDDKGRIK,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5981,1216,-1,,,,0.21347807,ISDB,,,,,,,VSXIALWYRJBSSV,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.8539122939109802
5982,1214,-1,,,,0.0,MS1_match,ODADKLYLWWCHNB-LDYBVBFYSA-N,"InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1,C27H40O2,pos_1_minus1proton1iron,396.30283051999993,ODADKLYLWWCHNB,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5983,1214,-1,,,,0.0,MS1_match,ODADKLYLWWCHNB-LDYBVBFYSA-N,"InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1,C27H40O2,pos_1_minus1proton1iron,396.30283051999993,ODADKLYLWWCHNB,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5984,1212,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.28626233,ISDB,ZDSKIIMVDTYOLV-UHFFFAOYSA-N,"InChI=1S/C12H12O2/c1-12(2)6-5-10-7-9(8-13)3-4-11(10)14-12/h3-8H,1-2H3",CC1(C)C=Cc2cc(C=O)ccc2O1,C12H12O2,,188.083729624,ZDSKIIMVDTYOLV,Terpenoids,Meroterpenoids,Merohemiterpenoids,Erythrina herbacea,3921502.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Erythrina'],['Erythrina herbacea'],4,3,6.645049333572388
5985,1208,163,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.60241574,ISDB,VDRZDTXJMRRVMF-UONOGXRCSA-N,"InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h10-11,13-14,16-17H,2-9,12,15H2,1H3/t13-,14+/m0/s1",CCCCCCCCCC=C[C@@H](O)[C@@H](N)CO,C14H29NO2,,243.219829168,VDRZDTXJMRRVMF,Fatty acids,Sphingolipids,Sphingoid bases,Bombyx mori,440274.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Lepidoptera'],['Bombycidae'],['Unknown'],['Bombyx'],['Bombyx mori'],5,1,7.909662961959839
5986,1207,463,Fatty acids,Fatty esters,Fatty acyl carnitines,0.4590936,ISDB,SQMNYUXJPOVWBB-FCDQGJHFSA-N,"InChI=1S/C27H39N3O/c1-21(2)13-10-8-6-4-5-7-9-11-14-22-16-17-23(29-22)19-26-27(31-3)20-25(30-26)24-15-12-18-28-24/h12,15-21,28,30H,4-11,13-14H2,1-3H3/b23-19+",COc1cc(-c2ccc[nH]2)[nH]c1/C=C1\C=CC(CCCCCCCCCCC(C)C)=N1,C27H39N3O,,421.309312868,SQMNYUXJPOVWBB,Alkaloids,Proline alkaloids,Prodigiosins,Streptomyces griseoviridis,146055.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Streptomyces griseoviridis'],0,0,1.8363744020462036
5987,1203,-1,,,,0.0,MS1_match,GOZCEKPKECLKNO-RKQHYHRCSA-N,"InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1",CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H18O7,pos_1_1proton2acetonitrile,298.105252916,GOZCEKPKECLKNO,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
5988,1203,-1,,,,0.0,MS1_match,RZRVFWGHJJZBJQ-XNISGKROSA-N,"InChI=1S/C16H17NO7/c1-22-17-7-9(10-4-2-3-5-11(10)17)6-15(20)14(19)24-13-12(18)8-23-16(13,15)21/h2-5,7,12-13,18,20-21H,6,8H2,1H3/t12-,13+,15+,16-/m0/s1",COn1cc(C[C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)c2ccccc21,C16H17NO7,pos_1_1proton1ethylamine,335.100501884,RZRVFWGHJJZBJQ,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0
5989,1199,404,Fatty acids,Octadecanoids,Other Octadecanoids,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1proton1ammonium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5990,1198,19,Fatty acids,Sphingolipids,Sphingoid bases,0.55870795,ISDB,,,,,,,RFTWGTNWFRSBHI,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.2348318099975586
5991,1197,526,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Simple oxindole alkaloids,0.0,MS1_match,ZGTUSQAQXWSMDW-UHFFFAOYSA-N,"InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-3,10H,4H2,(H,9,11)",O=C1Cc2cc(O)ccc2N1,C8H7NO2,pos_1_1proton1methanol,149.047678464,ZGTUSQAQXWSMDW,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
5992,1194,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
5993,1194,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5994,1194,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
5995,1194,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ethylamine,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
5996,1192,84,Shikimates and Phenylpropanoids,Monoterpenoids,Pinane monoterpenoids,0.0,MS1_match,DCSCXTJOXBUFGB-YUMQZZPRSA-N,"InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8-/m0/s1",CC1=CC(=O)[C@@H]2C[C@@H]1C2(C)C,C10H14O,pos_1_1proton1methanol,150.104465068,DCSCXTJOXBUFGB,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
5997,1192,84,Shikimates and Phenylpropanoids,Monoterpenoids,Pinane monoterpenoids,0.0,MS1_match,KMRMUZKLFIEVAO-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3",CC1(C)C2CC=C(C=O)C1C2,C10H14O,pos_1_1proton1methanol,150.104465068,KMRMUZKLFIEVAO,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
5998,1191,-1,,,,0.0,MS1_match,LFUCRBSGQMAKCO-UHFFFAOYSA-N,"InChI=1S/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)",O=C(O)CNC(=O)Cc1c[nH]c2ccc(O)cc12,C12H12N2O4,pos_1_1proton1acetonitrile,248.079706864,LFUCRBSGQMAKCO,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
5999,1191,-1,,,,0.0,MS1_match,MWGNJVCCJCKLGJ-MMYMTLEZSA-N,"InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3/t20-,21-,28-,29-,30+/m0/s1",COc1cc(C[C@H]2CO[C@H](c3ccc(O[C@@H](CO)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@H]2CO)ccc1O,C30H36O10,pos_2_1proton1sodium,556.2308473519998,MWGNJVCCJCKLGJ,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0
6000,1191,-1,,,,0.0,MS1_match,MWGNJVCCJCKLGJ-MMYMTLEZSA-N,"InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3/t20-,21-,28-,29-,30+/m0/s1",COc1cc(C[C@H]2CO[C@H](c3ccc(O[C@@H](CO)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)[C@H]2CO)ccc1O,C30H36O10,pos_2_1proton1sodium,556.2308473519998,MWGNJVCCJCKLGJ,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0
6001,1187,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,PUZLVBQOZIVDKI-UHFFFAOYSA-N,"InChI=1S/C10H21NO3S/c1-15(14)8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)",C[S+]([O-])CCCCCCCC(N)C(=O)O,C10H21NO3S,pos_1_1proton,235.124214532,PUZLVBQOZIVDKI,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6002,1186,-1,,,,0.277276,ISDB,RLGBUTVIBWFTRW-IIEYBPOLSA-N,"InChI=1S/C27H36O3/c1-24(2)20-11-13-27-12-10-18(26(4,30)16-27)14-21(27)25(20,3)15-19(23(24)29)22(28)17-8-6-5-7-9-17/h5-10,12,18-22,28,30H,11,13-16H2,1-4H3/t18-,19+,20+,21-,22+,25+,26-,27+/m0/s1",CC1(C)C(=O)[C@@H]([C@H](O)c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3,C27H36O3,,408.266445012,RLGBUTVIBWFTRW,Terpenoids,Diterpenoids,Atisane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,0,5.109104037284851
6003,1185,84,Shikimates and Phenylpropanoids,Monoterpenoids,Pinane monoterpenoids,0.0,MS1_match,DCSCXTJOXBUFGB-YUMQZZPRSA-N,"InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8-/m0/s1",CC1=CC(=O)[C@@H]2C[C@@H]1C2(C)C,C10H14O,pos_1_1proton1methanol,150.104465068,DCSCXTJOXBUFGB,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
6004,1185,84,Shikimates and Phenylpropanoids,Monoterpenoids,Pinane monoterpenoids,0.0,MS1_match,KMRMUZKLFIEVAO-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3",CC1(C)C2CC=C(C=O)C1C2,C10H14O,pos_1_1proton1methanol,150.104465068,KMRMUZKLFIEVAO,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
6005,1184,211,Shikimates and Phenylpropanoids,Stilbenoids,Stilbenolignans,0.0,MS1_match,KZSJWQVXQDYKAN-GUVYXZIWSA-N,"InChI=1S/C21H22O8/c1-25-15-6-11(7-16(26-2)19(15)22)5-13-10-14(29-21(13)24)12-8-17(27-3)20(23)18(9-12)28-4/h5-9,14,22-23H,10H2,1-4H3/b13-5+/t14-/m0/s1",COc1cc(/C=C2\C[C@@H](c3cc(OC)c(O)c(OC)c3)OC2=O)cc(OC)c1O,C21H22O8,pos_1_1proton1ammonium,402.131467664,KZSJWQVXQDYKAN,Shikimates and Phenylpropanoids,Stilbenoids,Stilbenolignans,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5
6006,1181,293,Alkaloids,,,0.67804813,ISDB,LEHOTFFKMJEONL-UHFFFAOYSA-N,"InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",Oc1nc(O)c2nc(O)[nH]c2n1,C5H4N4O3,,168.028339988,LEHOTFFKMJEONL,Alkaloids,,,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,1,7.212192535400391
6007,1180,63,Amino acids and Peptides,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,NVPJTXMOQCANSN-MRVPVSSYSA-N,"InChI=1S/C11H10O6/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-/m1/s1",O=C(O)C[C@@H](OC(=O)c1ccccc1)C(=O)O,C11H10O6,pos_1_1proton1ethylamine,238.04773804,NVPJTXMOQCANSN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
6008,1179,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1acetonitrile,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
6009,1179,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,1,6.5
6010,1179,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum pulchellum,3933312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum pulchellum'],6,1,6.5
6011,1179,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum leptophyllum,3933187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum leptophyllum'],6,1,6.5
6012,1179,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum repandum,629479.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum repandum'],6,1,6.5
6013,1179,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum inconspicuum,888060.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum inconspicuum'],6,1,6.5
6014,1179,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,1,6.5
6015,1179,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,1,6.5
6016,1179,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1proton1acetonitrile,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
6017,1179,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,1,6.5
6018,1179,650,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,ODJLBQGVINUMMR-HZXDTFASSA-N,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H32O6,pos_2MFe,404.2198887439999,ODJLBQGVINUMMR,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,1,6.5
6019,1178,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,JAAYVMHPQAMBJS-UHFFFAOYSA-N,"InChI=1S/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3",COC(=O)c1cn(OC)c2ccccc12,C11H11NO3,pos_2MHCH3CN,205.073893212,JAAYVMHPQAMBJS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6020,1175,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.64945936,ISDB,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,9.597837448120117
6021,1173,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,LTYOTHHOFKKKQH-UHFFFAOYSA-N,"InChI=1S/C5H7NS/c1-2-3-4-7-5-6/h2H,1,3-4H2",C=CCCSC#N,C5H7NS,pos_2MK,113.029920224,LTYOTHHOFKKKQH,Fatty acids,Fatty acyls,Fatty alcohols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5
6022,1172,-1,,,,0.0,MS1_match,DFPMSGMNTNDNHN-ZPHOTFPESA-N,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H32O14,pos_1_1proton,580.179205704,DFPMSGMNTNDNHN,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6023,1171,19,Fatty acids,Sphingolipids,Sphingoid bases,0.55723125,ISDB,PKCDBAJESFUNQJ-BUWFCSEKSA-N,"InChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h3,6-7,15-16,18H,1,4-5,8-14,17H2,2H3/b7-6+/t15-,16+/m0/s1",C=CCC/C=C/CCCCCCC[C@@H](O)[C@H](C)N,C16H31NO,,253.240564612,PKCDBAJESFUNQJ,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma obscurum,3644423.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma obscurum'],2,3,5.728924989700317
6024,1170,19,Fatty acids,Sphingolipids,Sphingoid bases,0.75360954,ISDB,JDVDGNAHTZMMBI-UHFFFAOYSA-N,"InChI=1S/C21H36O3/c1-5-7-8-9-10-11-12-13-14-15-16-19-17(3)20(22)18(6-2)21(23-4)24-19/h5-16H2,1-4H3",CCCCCCCCCCCCc1oc(OC)c(CC)c(=O)c1C,C21H36O3,,336.266445012,JDVDGNAHTZMMBI,Polyketides,Cyclic polyketides,4-pyrone derivatives,Podolepis rugata,24091.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Gnaphalieae'],['Podolepis'],['Podolepis rugata'],4,0,7.014438152313232
6025,1168,14,Fatty acids,Fatty acyls,Hydrocarbons,0.56309706,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.25238823890686
6026,1168,14,Fatty acids,Fatty acyls,Hydrocarbons,0.56309706,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,8.25238823890686
6027,1168,14,Fatty acids,Fatty acyls,Hydrocarbons,0.56309706,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,8.25238823890686
6028,1167,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1acetonitrile,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6029,1167,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1acetonitrile,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6030,1167,-1,,,,0.0,MS1_match,KLFMLBSZQZVKDC-JMJILCHISA-N,"InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+/t16-/m0/s1",CC[C@H](O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O,C18H28O4,pos_1_1proton1ethylamine,308.198759376,KLFMLBSZQZVKDC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6031,1167,-1,,,,0.0,MS1_match,JVJFIQYAHPMBBX-IWGCBNPKSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1",CCCCC[C@H](O)/C=C/C=O,C9H16O2,pos_2MHCH3CN,156.115029752,JVJFIQYAHPMBBX,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6032,1166,95,Fatty acids,Fatty esters,Wax monoesters,0.7324329,ISDB,,,,,,,CEZLGLLDSAKBNX,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.929731607437134
6033,1165,-1,,,,0.0,MS1_match,ODBLHEXUDAPZAU-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",O=C(O)CC(C(=O)O)C(O)C(=O)O,C6H8O7,pos_1_1potassium,192.027002596,ODBLHEXUDAPZAU,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6034,1165,-1,,,,0.0,MS1_match,KRKNYBCHXYNGOX-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",O=C(O)CC(O)(CC(=O)O)C(=O)O,C6H8O7,pos_1_1potassium,192.027002596,KRKNYBCHXYNGOX,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6035,1165,-1,,,,0.0,MS1_match,KRKNYBCHXYNGOX-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",O=C(O)CC(O)(CC(=O)O)C(=O)O,C6H8O7,pos_1_1potassium,192.027002596,KRKNYBCHXYNGOX,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
6036,1165,-1,,,,0.0,MS1_match,KRKNYBCHXYNGOX-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",O=C(O)CC(O)(CC(=O)O)C(=O)O,C6H8O7,pos_1_1potassium,192.027002596,KRKNYBCHXYNGOX,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6037,1164,154,Shikimates and Phenylpropanoids,Coumarins,Guaiane sesquiterpenoids,0.7178386,ISDB,BJGUCDBGXVWUIY-KPHXCBFCSA-N,"InChI=1S/C15H16O5/c1-8-9-4-6-13(2)15(20-13)7-5-10(16)19-14(15,3)11(9)18-12(8)17/h5,7,9,11H,1,4,6H2,2-3H3/t9-,11+,13+,14-,15+/m0/s1",C=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)O[C@]13C=CC(=O)O[C@@]23C,C15H16O5,,276.099773612,BJGUCDBGXVWUIY,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Ambrosia artemisiifolia,465438.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Ambrosia'],['Ambrosia artemisiifolia'],4,3,8.371354341506958
6038,1164,154,Shikimates and Phenylpropanoids,Coumarins,Guaiane sesquiterpenoids,0.7178386,ISDB,BJGUCDBGXVWUIY-HJEZBXKGSA-N,"InChI=1S/C15H16O5/c1-8-9-4-6-13(2)15(20-13)7-5-10(16)19-14(15,3)11(9)18-12(8)17/h5,7,9,11H,1,4,6H2,2-3H3/t9-,11+,13-,14-,15-/m0/s1",C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)O[C@@]13C=CC(=O)O[C@@]23C,C15H16O5,,276.099773612,BJGUCDBGXVWUIY,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Ambrosia psilostachya,27846.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Ambrosia'],['Ambrosia psilostachya'],4,3,8.371354341506958
6039,1164,154,Shikimates and Phenylpropanoids,Coumarins,Guaiane sesquiterpenoids,0.7178386,ISDB,BJGUCDBGXVWUIY-HJEZBXKGSA-N,"InChI=1S/C15H16O5/c1-8-9-4-6-13(2)15(20-13)7-5-10(16)19-14(15,3)11(9)18-12(8)17/h5,7,9,11H,1,4,6H2,2-3H3/t9-,11+,13-,14-,15-/m0/s1",C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)O[C@@]13C=CC(=O)O[C@@]23C,C15H16O5,,276.099773612,BJGUCDBGXVWUIY,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Ambrosia cumanensis,7051547.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Ambrosia'],['Ambrosia cumanensis'],4,3,8.371354341506958
6040,1162,26,Carbohydrates,Saccharides,Monosaccharides,0.61170065,ISDB,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.446802616119385
6041,1161,-1,,,,0.0,MS1_match,NAODYPMFJILTIP-WRIWZNEVSA-N,"InChI=1S/C20H31N5O10/c1-8(33-20-16(32)14(30)12(28)10(5-27)35-20)2-3-21-17-11-18(23-6-22-17)25(7-24-11)19-15(31)13(29)9(4-26)34-19/h6-10,12-16,19-20,26-32H,2-5H2,1H3,(H,21,22,23)/t8-,9+,10+,12+,13-,14+,15+,16+,19-,20-/m0/s1",C[C@@H](CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C20H31N5O10,pos_1_1proton1acetonitrile,501.207092192,NAODYPMFJILTIP,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6042,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Baccharis linearis,7600010.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Baccharis'],['Baccharis linearis'],4,3,6.714123606681824
6043,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Helianthus hirsutus,1020858.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Helianthus'],['Helianthus hirsutus'],4,3,6.714123606681824
6044,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Madia sativa,859745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Madieae'],['Madia'],['Madia sativa'],4,3,6.714123606681824
6045,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Ageratina glechonophylla,1007561.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Ageratina'],['Ageratina glechonophylla'],4,3,6.714123606681824
6046,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Helianthella uniflora,1010688.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Helianthella'],['Helianthella uniflora'],4,3,6.714123606681824
6047,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Hemizonia congesta,1042853.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Madieae'],['Hemizonia'],['Hemizonia congesta'],4,3,6.714123606681824
6048,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Ageratina adenophora,1007563.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Ageratina'],['Ageratina adenophora'],4,3,6.714123606681824
6049,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Baccharis santelicis,5794721.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Baccharis'],['Baccharis santelicis'],4,3,6.714123606681824
6050,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Helianthella quinquenervis,464955.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Helianthella'],['Helianthella quinquenervis'],4,3,6.714123606681824
6051,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Baccharis concinna,6056118.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Baccharis'],['Baccharis concinna'],4,3,6.714123606681824
6052,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Arnica amplexicaulis,5541644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Madieae'],['Arnica'],['Arnica amplexicaulis'],4,3,6.714123606681824
6053,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Ageratina altissima,345514.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Ageratina'],['Ageratina altissima'],4,3,6.714123606681824
6054,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Helianthus annuus,515712.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Helianthus'],['Helianthus annuus'],4,3,6.714123606681824
6055,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Viguiera pazensis,1032191.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Viguiera'],['Viguiera pazensis'],4,3,6.714123606681824
6056,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Baccharis calvescens,7599875.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Baccharis'],['Baccharis calvescens'],4,3,6.714123606681824
6057,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Stomatanthes corumbensis,5739767.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Stomatanthes'],['Stomatanthes corumbensis'],4,3,6.714123606681824
6058,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Tithonia diversifolia,32107.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Tithonia'],['Tithonia diversifolia'],4,3,6.714123606681824
6059,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Baccharis quitensis,7600145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Baccharis'],['Baccharis quitensis'],4,3,6.714123606681824
6060,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Arnica lessingii,942732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Madieae'],['Arnica'],['Arnica lessingii'],4,3,6.714123606681824
6061,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Xanthium strumarium,709045.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Xanthium'],['Xanthium strumarium'],4,3,6.714123606681824
6062,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Xanthium pungens,7051609.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Xanthium'],['Xanthium pungens'],4,3,6.714123606681824
6063,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Centromadia fitchii,3899669.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Madieae'],['Centromadia'],['Centromadia fitchii'],4,3,6.714123606681824
6064,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Bejaranoa semistriata,5920807.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Bejaranoa'],['Bejaranoa semistriata'],4,3,6.714123606681824
6065,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Calea triantha,7606980.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Neurolaeneae'],['Calea'],['Calea triantha'],4,3,6.714123606681824
6066,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Calea hispida,7606881.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Neurolaeneae'],['Calea'],['Calea hispida'],4,3,6.714123606681824
6067,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Vitex agnus-castus,988127.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Unknown'],['Vitex'],['Vitex agnus-castus'],4,3,6.714123606681824
6068,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Calea morii,7606916.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Neurolaeneae'],['Calea'],['Calea morii'],4,3,6.714123606681824
6069,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Calea pilosa,7606941.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Neurolaeneae'],['Calea'],['Calea pilosa'],4,3,6.714123606681824
6070,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Ageratum conyzoides,885278.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Ageratum'],['Ageratum conyzoides'],4,3,6.714123606681824
6071,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Leucoblepharis subsessilis,7051229.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Athroismeae'],['Leucoblepharis'],['Leucoblepharis subsessilis'],4,3,6.714123606681824
6072,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Xanthium chinense,709045.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Xanthium'],['Xanthium strumarium'],4,3,6.714123606681824
6073,1160,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.3035309,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Trichogonia salviifolia,5739079.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Trichogonia'],['Trichogonia salviifolia'],4,3,6.714123606681824
6074,1159,234,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,NCMVOABPESMRCP-UHFFFAOYSA-N,"InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)",Nc1ccn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)n1,C9H14N3O7P,pos_1_1proton1acetonitrile,307.056936418,NCMVOABPESMRCP,Carbohydrates,Nucleosides,Pyrimidine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
6075,1158,19,Fatty acids,Sphingolipids,Sphingoid bases,0.4296761,ISDB,TWPKVIVCLJTFPY-NASSWSRMSA-N,"InChI=1S/C21H34O3/c1-15-8-9-16-18(2,3)10-7-11-20(16,5)21(15)13-12-19(4,24-21)14-17(22)23-6/h8,16H,7,9-14H2,1-6H3/t16-,19+,20-,21+/m0/s1",COC(=O)C[C@@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C,C21H34O3,,334.250794948,TWPKVIVCLJTFPY,Terpenoids,Diterpenoids,,Delia coronariae,4360251.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Anthomyiidae'],['Unknown'],['Delia'],['Delia coronariae'],4,0,5.718704342842102
6076,1156,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6077,1156,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5
6078,1156,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
6079,1156,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
6080,1156,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
6081,1156,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
6082,1156,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5
6083,1156,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6084,1156,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
6085,1156,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6086,1156,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
6087,1156,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
6088,1156,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JSDFYXMSUKTBCA-NCLBNDFESA-N,"InChI=1S/C16H20O8/c1-23-12(19)3-2-8-4-9(6-10(18)5-8)16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16?/m1/s1",COC(=O)/C=C/c1cc(O)cc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O8,pos_2_2proton2acetonitrile,340.1158176,JSDFYXMSUKTBCA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
6089,1155,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XCTHZFGSVQBHBW-IUCAKERBSA-N,"InChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O,C11H22N2O3,pos_1_1proton,230.163042564,XCTHZFGSVQBHBW,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
6090,1154,-1,,,,0.0,MS1_match,MKYUCBXUUSZMQB-MKZMYESJSA-N,"InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+",CC/C=C\CC(O)C(O)/C=C/C(O)CCCCCCCC(=O)O,C18H32O5,pos_1_1proton1ammonium,328.224974124,MKYUCBXUUSZMQB,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6091,1153,52,Amino acids and Peptides,Small peptides,Aminoacids,0.4984385,ISDB,GDIJBMMTVNJSNS-UHFFFAOYSA-N,"InChI=1S/C9H19NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h8,10H,2-7,9H2,1H3",C[S+]([O-])CCCCCCCC=N,C9H19NOS,,189.118735228,GDIJBMMTVNJSNS,,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,7.993754029273987
6092,1151,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.21252683,ISDB,MJGXIOUQXYXGLP-UHFFFAOYSA-N,"InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)",CSCCCCCCCC(=O)C(=O)O,C10H18O3S,,218.097665436,MJGXIOUQXYXGLP,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.350107312202454
6093,1150,-1,,,,0.0,MS1_match,TYFQFVWCELRYAO-UHFFFAOYSA-N,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",O=C(O)CCCCCCC(=O)O,C8H14O4,pos_2MNa,174.089208928,TYFQFVWCELRYAO,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6094,1150,-1,,,,0.0,MS1_match,TYFQFVWCELRYAO-UHFFFAOYSA-N,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",O=C(O)CCCCCCC(=O)O,C8H14O4,pos_2MNa,174.089208928,TYFQFVWCELRYAO,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6095,1147,-1,,,,0.0,MS1_match,SMUYXUGQUUKRGB-FGPATKDCSA-N,"InChI=1S/C14H22N5O8P/c1-7(4-20)2-3-15-11-8-12(17-5-16-11)19(6-18-8)13-9(21)10(22)14(26-13)27-28(23,24)25/h2,5-6,8-10,12-14,20-22H,3-4H2,1H3,(H,15,16,17)(H2,23,24,25)/b7-2-/t8-,9-,10+,12-,13-,14+/m0/s1",C/C(=C/CN=C1N=CN[C@@H]2[C@H]1N=CN2[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O)CO,C14H22N5O8P,pos_1_1proton1acetonitrile,419.120599294,SMUYXUGQUUKRGB,Alkaloids,Pseudoalkaloids,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6096,1145,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6097,1145,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1proton1ammonium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
6098,1145,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
6099,1145,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
6100,1145,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6101,1145,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1proton1ammonium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
6102,1144,-1,,,,0.0,MS1_match,IDUGRYTYJSUQEL-UHFFFAOYSA-N,"InChI=1S/C12H20O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h8-10H,2-7H2,1H3,(H,14,15)(H,16,17,18)",CC(CCCC1C(=O)CCC1CC(=O)O)OS(=O)(=O)O,C12H20O7S,pos_1_1proton1ethylamine,308.09297397999995,IDUGRYTYJSUQEL,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6103,1144,-1,,,,0.0,MS1_match,CJUJDLFIAYZPPV-UHFFFAOYSA-N,"InChI=1S/C12H20O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h9-10H,1-8H2,(H,14,15)(H,16,17,18)",O=C(O)CC1CCC(=O)C1CCCCCOS(=O)(=O)O,C12H20O7S,pos_1_1proton1ethylamine,308.09297397999995,CJUJDLFIAYZPPV,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6104,1142,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,CPPDWYIPKSSNNM-UHFFFAOYSA-N,"InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)",O=C(O)CNC(=O)Cc1ccc(O)cc1,C10H11NO4,pos_1_1proton1ammonium,209.068807832,CPPDWYIPKSSNNM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
6105,1142,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,QSHWIQZFGQKFMA-UHFFFAOYSA-N,"InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)",NCc1[nH]cc(CCC(=O)O)c1CC(=O)O,C10H14N2O4,pos_1_1proton,226.095356928,QSHWIQZFGQKFMA,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
6106,1142,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,HSMNQINEKMPTIC-UHFFFAOYSA-N,"InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)",Nc1ccc(C(=O)NCC(=O)O)cc1,C9H10N2O3,pos_1_1proton1methanol,194.06914218,HSMNQINEKMPTIC,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
6107,1142,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,DGYHPLMPMRKMPD-UHFFFAOYSA-N,"InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)",C#CCC(N)C(=O)O,C5H7NO2,pos_2MH,113.047678464,DGYHPLMPMRKMPD,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
6108,1141,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,LTYOTHHOFKKKQH-UHFFFAOYSA-N,"InChI=1S/C5H7NS/c1-2-3-4-7-5-6/h2H,1,3-4H2",C=CCCSC#N,C5H7NS,pos_2MK,113.029920224,LTYOTHHOFKKKQH,Fatty acids,Fatty acyls,Fatty alcohols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5
6109,1140,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.6897396,ISDB,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,2,9.758958339691162
6110,1139,-1,,,,0.5843851,ISDB,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,8.3375403881073
6111,1138,46,Alkaloids,Fatty acyls,Hydrocarbons,0.38647658,ISDB,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.54590630531311
6112,1138,46,Alkaloids,Fatty acyls,Hydrocarbons,0.38647658,ISDB,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,7.54590630531311
6113,1136,506,Shikimates and Phenylpropanoids,,,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_2_2sodium,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5
6114,1133,-1,,,,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_1_1proton1acetonitrile,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
6115,1133,-1,,,,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_1_1proton1acetonitrile,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
6116,1132,-1,,,,0.46799484,ISDB,,,,,,,FJDVENKXPUIXRG,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.8719793558120728
6117,1131,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,BZUNJUAMQZRJIP-UHFFFAOYSA-N,"InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18)",O=C(O)CCCCCCCCCCCCCCO,C15H30O3,pos_1_1proton1ethylamine,258.21949482,BZUNJUAMQZRJIP,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6118,1126,362,Fatty acids,Fatty esters,Wax monoesters,0.27302372,ISDB,,,,,,,UGJMXCAKCUNAIE,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.092094898223877
6119,1125,-1,,,,0.7338378,ISDB,WJTUEBHPZATXPM-UHFFFAOYSA-N,"InChI=1S/C23H26O10/c1-21-8-13(25)12-7-22(19(12)32-21,9-15(26)29-11-5-3-2-4-6-11)23(21)31-18-17(28)16(27)14(10-24)30-20(18)33-23/h2-6,12,14,16-20,24,27-28H,7-10H2,1H3",CC12CC(=O)C3CC(CC(=O)Oc4ccccc4)(C3O1)C21OC2OC(CO)C(O)C(O)C2O1,C23H26O10,,462.152597032,WJTUEBHPZATXPM,Terpenoids,,,Paeonia emodi,686344.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Paeoniaceae'],['Unknown'],['Paeonia'],['Paeonia emodi'],4,0,6.935351133346558
6120,1125,-1,,,,0.7338378,ISDB,WJTUEBHPZATXPM-UHFFFAOYSA-N,"InChI=1S/C23H26O10/c1-21-8-13(25)12-7-22(19(12)32-21,9-15(26)29-11-5-3-2-4-6-11)23(21)31-18-17(28)16(27)14(10-24)30-20(18)33-23/h2-6,12,14,16-20,24,27-28H,7-10H2,1H3",CC12CC(=O)C3CC(CC(=O)Oc4ccccc4)(C3O1)C21OC2OC(CO)C(O)C(O)C2O1,C23H26O10,,462.152597032,WJTUEBHPZATXPM,Terpenoids,,,Paeonia anomala,985348.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Paeoniaceae'],['Unknown'],['Paeonia'],['Paeonia anomala'],4,0,6.935351133346558
6121,1125,-1,,,,0.7338378,ISDB,WJTUEBHPZATXPM-UHFFFAOYSA-N,"InChI=1S/C23H26O10/c1-21-8-13(25)12-7-22(19(12)32-21,9-15(26)29-11-5-3-2-4-6-11)23(21)31-18-17(28)16(27)14(10-24)30-20(18)33-23/h2-6,12,14,16-20,24,27-28H,7-10H2,1H3",CC12CC(=O)C3CC(CC(=O)Oc4ccccc4)(C3O1)C21OC2OC(CO)C(O)C(O)C2O1,C23H26O10,,462.152597032,WJTUEBHPZATXPM,Terpenoids,,,Paeonia lactiflora,352877.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Paeoniaceae'],['Unknown'],['Paeonia'],['Paeonia lactiflora'],4,0,6.935351133346558
6122,1122,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton2acetonitrile,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6123,1122,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton2acetonitrile,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6124,1122,-1,,,,0.0,MS1_match,XSNPKRVRWPBMKE-DPZJBDQQSA-N,"InChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13+,14-,15-,16-/m1/s1",O=C(Cc1c[nH]c2ccccc12)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO,C16H19NO7,pos_1_1proton1ethylamine,337.116151948,XSNPKRVRWPBMKE,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6125,1119,-1,,,,0.35669002,ISDB,CJUFNYIRKDOQMC-UHFFFAOYSA-N,"InChI=1S/C11H20O3/c1-2-10(12)8-6-4-3-5-7-9-11(13)14/h2,10,12H,1,3-9H2,(H,13,14)",C=CC(O)CCCCCCCC(=O)O,C11H20O3,,200.1412445,CJUFNYIRKDOQMC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Corchorus olitorius,578269.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malvales'],['Malvaceae'],['Apeibeae'],['Corchorus'],['Corchorus olitorius'],4,0,5.4267600774765015
6126,1118,342,,,,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6127,1118,342,,,,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6128,1118,342,,,,0.0,MS1_match,ODLMAHJVESYWTB-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCc1ccccc1,C9H12,pos_1_1proton1ammonium,120.093900384,ODLMAHJVESYWTB,,,,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
6129,1118,342,,,,0.0,MS1_match,AUHZEENZYGFFBQ-UHFFFAOYSA-N,"InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3",Cc1cc(C)cc(C)c1,C9H12,pos_1_1proton1ammonium,120.093900384,AUHZEENZYGFFBQ,,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
6130,1116,-1,,,,0.0,MS1_match,NYQBYASWHVRESG-MIMYLULJSA-N,"InChI=1S/C13H18N2O4/c1-8(16)11(13(18)19)15-12(17)10(14)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1",C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,C13H18N2O4,pos_1_1proton1acetonitrile,266.126657056,NYQBYASWHVRESG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6131,1115,648,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6132,1115,648,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5
6133,1115,648,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-IXWMQOLASA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+",CCCCC/C=C\C/C=C/CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
6134,1115,648,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6135,1115,648,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
6136,1115,648,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,3,7.5
6137,1115,648,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5
6138,1115,648,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5
6139,1115,648,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,3,7.5
6140,1115,648,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6141,1115,648,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6142,1115,648,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
6143,1115,648,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,ADHNUPOJJCKWRT-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)",CCCCCCCCCCCCCC=CC=CC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,ADHNUPOJJCKWRT,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6144,1115,648,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,JBYXPOFIGCOSSB-XBLVEGMJSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+",CCCCCC/C=C/C=C/CCCCCCCC(=O)O,C18H32O2,pos_1_minus1proton2sodium,280.240230264,JBYXPOFIGCOSSB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6145,1114,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,OGYHCBGORZWBPH-UHFFFAOYSA-N,"InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3",C[S+]([O-])CCCCCCCN=C=S,C9H17NOS2,pos_1_1proton1ethylamine,219.075156164,OGYHCBGORZWBPH,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
6146,1114,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MQFLXLMNOHHPTC-UHFFFAOYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3",C[S+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_1_1proton1ammonium,247.106456292,MQFLXLMNOHHPTC,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
6147,1114,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,MQFLXLMNOHHPTC-HNNXBMFYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3/t15-/m0/s1",C[S@+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_1_1proton1ammonium,247.106456292,MQFLXLMNOHHPTC,,,,Arabis alpina,35933.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis alpina'],6,0,6.0
6148,1114,14,Fatty acids,Fatty acyls,Hydrocarbons,0.0,MS1_match,QLEMYUIIHKJLEL-INIZCTEOSA-N,"InChI=1S/C11H24N2OS2/c1-16(14)10-8-6-4-2-3-5-7-9-13-11(12)15/h2-10H2,1H3,(H3,12,13,15)/t16-/m0/s1",C[S@+]([O-])CCCCCCCCCNC(=N)S,C11H24N2OS2,pos_1_1proton,264.133005388,QLEMYUIIHKJLEL,,,,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,0,6.0
6149,1110,781,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.8293062,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,10.317224740982056
6150,1110,781,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.8293062,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,10.317224740982056
6151,1110,781,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.8293062,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,10.317224740982056
6152,1109,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.38379082,ISDB,SYYIRKGALNGKTB-UHFFFAOYSA-N,"InChI=1S/C12H14O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-4,7H,5-6H2,1-2H3,(H,13,14)",CC1(C)CCc2cc(C(=O)O)ccc2O1,C12H14O3,,206.094294308,SYYIRKGALNGKTB,Terpenoids,Meroterpenoids,Merohemiterpenoids,Sargentodoxa cuneata,639710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Lardizabalaceae'],['Unknown'],['Sargentodoxa'],['Sargentodoxa cuneata'],4,3,7.0351632833480835
6153,1107,48,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_1_1proton1ethylamine,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5
6154,1105,566,Terpenoids,Sesquiterpenoids,Acyclic monoterpenoids,0.4840008,ISDB,YFRYWBKXJHBSNO-GXBUMDJISA-N,"InChI=1S/C15H24O2/c1-5-15(4,17)11-7-10-13(2)8-6-9-14(3)12-16/h5,9-10,12,17H,1,6-8,11H2,2-4H3/b13-10+,14-9+/t15-/m1/s1",C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)C=O,C15H24O2,,236.177630008,YFRYWBKXJHBSNO,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Arctotis aspera,701386.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Arctotideae'],['Arctotis'],['Arctotis aspera'],4,3,7.4360032081604
6155,1104,43,,,,0.3323798,ISDB,,,,,,,YASQSQYNAKRYLD,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.3295191526412964
6156,1103,-1,,,,0.0,MS1_match,DKMLMZVDTGOEGU-UHFFFAOYSA-N,"InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)",C=CC1=C(C)C(=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(C)C4=CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C33H36N4O6,pos_1_1sodium,584.2634848719999,DKMLMZVDTGOEGU,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6157,1101,-1,,,,0.0,MS1_match,LEQAOMBKQFMDFZ-UHFFFAOYSA-N,InChI=1S/C2H2O2/c3-1-2-4/h1-2H,O=CC=O,C2H2O2,pos_1_1proton1dmso,58.005479304,LEQAOMBKQFMDFZ,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6158,1099,125,Terpenoids,Steroids,Dipeptides,0.20521945,ISDB,,,,,,,DQBFRNYWXDXIQS,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.8208777904510498
6159,1098,55,Amino acids and Peptides,Small peptides,Dipeptides,0.51949966,ISDB,SITLTJHOQZFJGG-XPUUQOCRSA-N,"InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1",CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C10H18N2O5,,246.121571676,SITLTJHOQZFJGG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,9.577998638153076
6160,1095,-1,,,,0.0,MS1_match,HXYVTAGFYLMHSO-UHFFFAOYSA-N,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)",CCCCCCCCCCCCCCCC(=O)NCCO,C18H37NO2,pos_2MNa,299.282429424,HXYVTAGFYLMHSO,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6161,1093,-1,,,,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton2acetonitrile,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6162,1093,-1,,,,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton2acetonitrile,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6163,1093,-1,,,,0.0,MS1_match,XSNPKRVRWPBMKE-DPZJBDQQSA-N,"InChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13+,14-,15-,16-/m1/s1",O=C(Cc1c[nH]c2ccccc12)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO,C16H19NO7,pos_1_1proton1ethylamine,337.116151948,XSNPKRVRWPBMKE,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6164,1090,-1,,,,0.0,MS1_match,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,C15H11O6+,pos_1_1proton1ammonium,287.05501449209,VEVZSMAEJFVWIL,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6165,1090,-1,,,,0.0,MS1_match,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,C15H11O6+,pos_1_1proton1ammonium,287.05501449209,VEVZSMAEJFVWIL,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6166,1090,-1,,,,0.0,MS1_match,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,C15H11O6+,pos_1_1proton1ammonium,287.05501449209,VEVZSMAEJFVWIL,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
6167,1087,781,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.5730408,ISDB,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.792163133621216
6168,1086,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,CPPDWYIPKSSNNM-UHFFFAOYSA-N,"InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)",O=C(O)CNC(=O)Cc1ccc(O)cc1,C10H11NO4,pos_1_1proton1ammonium,209.068807832,CPPDWYIPKSSNNM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6169,1085,650,Terpenoids,Apocarotenoids,Megastigmanes,0.5219625,ISDB,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,9.587850093841553
6170,1085,650,Terpenoids,Apocarotenoids,Megastigmanes,0.5219625,ISDB,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,9.587850093841553
6171,1085,650,Terpenoids,Apocarotenoids,Megastigmanes,0.5219625,ISDB,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,9.587850093841553
6172,1083,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_2MH,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6173,1083,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_2MH,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6174,1082,463,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,JKPVSFQJGXEMSU-CHEGSHICSA-N,"InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1",C[C@H]1/C(=C/C(=O)OCCN(C)C)CC[C@H]2[C@H]1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C,C24H41NO4,pos_1_1proton1methanol,407.303558792,JKPVSFQJGXEMSU,Terpenoids,Diterpenoids,Cassane diterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6175,1081,705,Shikimates and Phenylpropanoids,Coumarins,Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6176,1081,705,Shikimates and Phenylpropanoids,Coumarins,Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
6177,1081,705,Shikimates and Phenylpropanoids,Coumarins,Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6178,1081,705,Shikimates and Phenylpropanoids,Coumarins,Cinnamic acids and derivatives,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
6179,1081,705,Shikimates and Phenylpropanoids,Coumarins,Cinnamic acids and derivatives,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1sodium1acetonitrile,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
6180,1081,705,Shikimates and Phenylpropanoids,Coumarins,Cinnamic acids and derivatives,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1sodium1acetonitrile,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
6181,1080,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6182,1080,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
6183,1080,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6184,1080,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
6185,1080,-1,,,,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1proton1ethylamine,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6186,1080,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6187,1080,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6188,1080,-1,,,,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6189,1079,-1,,,,0.21508127,ISDB,DXQGHBIXJLKBGR-SANMLTNESA-N,"InChI=1S/C29H50O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(30)24-29(33)34-22-17-18-25-20-21-27(31)28(32)23-25/h20-21,23,26,30-32H,2-19,22,24H2,1H3/t26-/m0/s1",CCCCCCCCCCCCCCCCC[C@H](O)CC(=O)OCCCc1ccc(O)c(O)c1,C29H50O5,,478.3658247,DXQGHBIXJLKBGR,Polyketides,Aromatic polyketides,Catechols with side chains,Pegolettia senegalensis,782981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Inuleae'],['Pegolettia'],['Pegolettia senegalensis'],4,0,4.86032509803772
6190,1076,-1,,,,0.23660861,ISDB,VLXSQAFKTICBAS-UHTIKGGYSA-N,"InChI=1S/C25H42/c1-9-22(6)16-18-25(24(8)15-11-13-21(4)5)19-17-23(7)14-10-12-20(2)3/h9,12-13,17,22,25H,1,8,10-11,14-16,18-19H2,2-7H3/b23-17+/t22-,25+/m1/s1",C=C[C@@H](C)CC[C@@H](C/C=C(\C)CCC=C(C)C)C(=C)CCC=C(C)C,C25H42,,342.328651344,VLXSQAFKTICBAS,Terpenoids,Triterpenoids,Acyclic triterpenoids,Haslea ostrearia,172203.0,['Eukaryota'],['Unknown'],['Bacillariophyta'],['Bacillariophyceae'],['Unknown'],['Unknown'],['Unknown'],['Haslea'],['Haslea ostrearia'],1,0,1.9464344382286072
6191,1072,689,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.2562086,ISDB,KTFHNNJQQWKFQS-XSQKZGFSSA-N,"InChI=1S/C27H44O11S/c1-3-14-4-6-16-15-5-7-18-23(19(30)9-11-27(18,13-29)17(15)8-10-26(14,16)2)37-25-22(32)24(38-39(33,34)35)21(31)20(12-28)36-25/h3,14-25,28-32H,1,4-13H2,2H3,(H,33,34,35)/t14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-,27-/m0/s1",C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]5O)[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]12C,C27H44O11S,,576.260433228,KTFHNNJQQWKFQS,Terpenoids,Steroids,Pregnane steroids,Ptilocaulis spiculifer,1065726.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Axinellida'],['Axinellidae'],['Unknown'],['Ptilocaulis'],['Ptilocaulis spiculifer'],2,1,3.524834394454956
6192,1069,344,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,KQXDGUVSAAQARU-HZJYTTRNSA-N,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,C20H37NO2,pos_1_1proton1methanol,323.282429424,KQXDGUVSAAQARU,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
6193,1067,-1,,,,0.0,MS1_match,FFEARJCKVFRZRR-UHFFFAOYSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",CSCCC(N)C(=O)O,C5H11NO2S,pos_1_1proton1dmso,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6194,1067,-1,,,,0.0,MS1_match,FFEARJCKVFRZRR-BYPYZUCNSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CSCC[C@H](N)C(=O)O,C5H11NO2S,pos_1_1proton1dmso,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6195,1067,-1,,,,0.0,MS1_match,FFEARJCKVFRZRR-BYPYZUCNSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CSCC[C@H](N)C(=O)O,C5H11NO2S,pos_1_1proton1dmso,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6196,1064,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.5712538,ISDB,TUHVEAJXIMEOSA-UHFFFAOYSA-N,"InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",N=C(N)NCCCC(=O)O,C5H11N3O2,,145.085126592,TUHVEAJXIMEOSA,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,10.785015106201172
6197,1063,16,Alkaloids,Ornithine alkaloids,Polyamines,0.4701719,ISDB,CAKBEMYCCHKGSU-RYUDHWBXSA-N,"InChI=1S/C15H21N5O2/c16-15(17)18-8-4-7-11-13(21)20-12(14(22)19-11)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,19,22)(H,20,21)(H4,16,17,18)/t11-,12-/m0/s1",N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O,C15H21N5O2,,303.169524912,CAKBEMYCCHKGSU,Amino acids and Peptides,Small peptides,Dipeptides,Streptomyces nigra,5883224.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Streptomyces nigra'],0,0,1.8806875944137573
6198,1059,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea alba,1066131.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea alba'],1,3,5.202566146850586
6199,1059,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea deusta,720460.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea deusta'],1,3,5.202566146850586
6200,1059,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Psephellus dealbatus,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,3,5.202566146850586
6201,1059,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea montana,539760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea montana'],1,3,5.202566146850586
6202,1059,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea dealbata,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,3,5.202566146850586
6203,1059,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.67564154,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea cineraria,887129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea cineraria'],1,3,5.202566146850586
6204,1056,-1,,,,0.52892923,ISDB,RJLAJQDKXWWUNG-UHFFFAOYSA-N,"InChI=1S/C13H18O/c1-8-4-5-9(2)12-11(8)7-6-10(3)13(12)14/h4-5,10,13-14H,6-7H2,1-3H3",Cc1ccc(C)c2c1CCC(C)C2O,C13H18O,,190.135765196,RJLAJQDKXWWUNG,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,0,6.115716934204102
6205,1055,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6206,1055,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
6207,1055,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6208,1055,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
6209,1055,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1sodium,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6210,1055,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6211,1055,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6212,1055,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1sodium,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6213,1054,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6214,1054,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
6215,1054,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6216,1054,-1,,,,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,0,6.0
6217,1054,-1,,,,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1sodium,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6218,1054,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6219,1054,-1,,,,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1sodium,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6220,1054,-1,,,,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1sodium,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6221,1052,646,Fatty acids,Fatty acyls,Fatty alcohols,0.29392758,ISDB,YBFDEMZEWRINKR-FNORWQNLSA-N,"InChI=1S/C22H32/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h1-2,5,7H,6,8-14,16,18-22H2/b7-5+",C#C/C=C/CCCC#CCCCCCCCCCCCC#C,C22H32,,296.250401024,YBFDEMZEWRINKR,Fatty acids,Fatty acyls,Fatty alcohols,Callyspongia,1031750.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Haplosclerida'],['Callyspongiidae'],['Unknown'],['Callyspongia'],['Unknown'],2,3,4.675710320472717
6222,1051,-1,,,,0.0,MS1_match,YCCILVSKPBXVIP-UHFFFAOYSA-N,"InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2",OCCc1ccc(O)cc1,C8H10O2,pos_1_1proton,138.06807956,YCCILVSKPBXVIP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6223,1051,-1,,,,0.0,MS1_match,YCCILVSKPBXVIP-UHFFFAOYSA-N,"InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2",OCCc1ccc(O)cc1,C8H10O2,pos_1_1proton,138.06807956,YCCILVSKPBXVIP,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6224,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
6225,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
6226,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
6227,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6228,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6229,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6230,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
6231,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
6232,1051,-1,,,,0.0,MS1_match,HUMNYLRZRPPJDN-UHFFFAOYSA-N,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,O=Cc1ccccc1,C7H6O,pos_1_1proton1methanol,106.041864812,HUMNYLRZRPPJDN,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6233,1050,183,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",0.20353965,ISDB,RGAZJYSRPZSBTF-GVVOHZSFSA-N,"InChI=1S/C40H52O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-21,23-26,28,41H,15,22,27H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)=CC2(C)C)C(C)(C)CCC1,C40H52O2,,564.396730904,RGAZJYSRPZSBTF,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Adonis annua,804994.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ranunculales'],['Ranunculaceae'],['Adonideae'],['Adonis'],['Adonis annua'],4,3,6.314158618450165
6234,1038,-1,,,,0.0,MS1_match,VAFNMNRKDDAKRM-LLVKDONJSA-N,"InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1",O=C(O)C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C14H14N2O5,pos_1_1proton1isopropanol,290.090271548,VAFNMNRKDDAKRM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6235,1038,-1,,,,0.0,MS1_match,OMSJCIOTCFHSIT-KNUOEEMSSA-N,"InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1",O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)Cc1c[nH]c2ccccc12,C15H15NO6,pos_1_1proton1ethylamine,305.0899372,OMSJCIOTCFHSIT,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6236,1036,52,Amino acids and Peptides,Small peptides,Aminoacids,0.51989883,ISDB,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.07959532737732
6237,1034,932,Terpenoids,Steroids,Estrane steroids,0.3191862,ISDB,NPAGDVCDWIYMMC-IZPLOLCNSA-N,"InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1",C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,C18H26O2,,274.193280072,NPAGDVCDWIYMMC,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.776744842529297
6238,1033,204,Fatty acids,Fatty amides,Primary amides,0.8355919,ISDB,BKSKLPMHTCDKMA-YYIAUSFCSA-N,"InChI=1S/C17H33NO/c1-3-5-6-8-16-14(4-2)13-15(10-12-19)17-9-7-11-18(16)17/h14-17,19H,3-13H2,1-2H3/t14-,15+,16-,17-/m1/s1",CCCCC[C@@H]1[C@H](CC)C[C@H](CCO)[C@H]2CCCN12,C17H33NO,,267.256214676,BKSKLPMHTCDKMA,Alkaloids,Lysine alkaloids,Indolizidine alkaloids,Oophaga pumilio,891119.0,['Eukaryota'],['Metazoa'],['Chordata'],['Amphibia'],['Anura'],['Dendrobatidae'],['Unknown'],['Oophaga'],['Oophaga pumilio'],2,0,5.342367649078369
6239,1032,660,Shikimates and Phenylpropanoids,Linear polyketides,Shikimic acids and derivatives,0.0,MS1_match,RGHHSNMVTDWUBI-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",O=Cc1ccc(O)cc1,C7H6O2,pos_1_1proton1methanol,122.036779432,RGHHSNMVTDWUBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5
6240,1032,660,Shikimates and Phenylpropanoids,Linear polyketides,Shikimic acids and derivatives,0.0,MS1_match,RGHHSNMVTDWUBI-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",O=Cc1ccc(O)cc1,C7H6O2,pos_1_1proton1methanol,122.036779432,RGHHSNMVTDWUBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6241,1032,660,Shikimates and Phenylpropanoids,Linear polyketides,Shikimic acids and derivatives,0.0,MS1_match,IAVREABSGIHHMO-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H",O=Cc1cccc(O)c1,C7H6O2,pos_1_1proton1methanol,122.036779432,IAVREABSGIHHMO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6242,1030,-1,,,,0.4305176,ISDB,SBZWTSHAFILOTE-QLFBSQMISA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,7.7220704555511475
6243,1030,-1,,,,0.4305176,ISDB,SBZWTSHAFILOTE-KKUMJFAQSA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15-/m0/s1",Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O,C15H14O7,,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.7220704555511475
6244,1029,427,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,ZGNBLKBZJBJFDG-UHFFFAOYSA-N,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)",C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O,C10H17NO6,pos_1_1proton,247.105587264,ZGNBLKBZJBJFDG,Fatty acids,Fatty esters,Fatty acyl carnitines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6245,1028,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.33399045,ISDB,NWDBBLFNNILKKJ-MXMFLMJRSA-N,"InChI=1S/C11H18O3/c1-5-11(3,13)8-6-7-9(2)10(12)14-4/h5,7,13H,1,6,8H2,2-4H3/b9-7+/t11-/m1/s1",C=C[C@@](C)(O)CC/C=C(\C)C(=O)OC,C11H18O3,,198.125594436,NWDBBLFNNILKKJ,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Piper aduncum,110421.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper aduncum'],4,2,6.335961818695068
6246,1027,-1,,,,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_2MFe,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,0,6.0
6247,1027,-1,,,,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_2MFe,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
6248,1027,-1,,,,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_2MFe,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,0,6.0
6249,1027,-1,,,,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_2MFe,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
6250,1024,715,Fatty acids,Fatty amides,N-acyl amines,0.86185306,ISDB,BMQBTHWVNBJSPS-NQLNTKRDSA-N,"InChI=1S/C26H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h7-8,10-11,18-20,22H,3-6,9,12-17,21,23H2,1-2H3,(H,27,28)/b8-7-,11-10-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,C26H41NO2,,399.313729552,BMQBTHWVNBJSPS,Fatty acids,Fatty amides,N-acyl amines,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,10.947412252426147
6251,1020,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.72366714,ISDB,OEJYWQCXHNOOHC-ZXEGGCGDSA-N,"InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1",CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C,C24H48NO7P,,493.316839506,OEJYWQCXHNOOHC,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.394668579101562
6252,1019,16,Alkaloids,Ornithine alkaloids,Polyamines,0.5556974,ISDB,XBOFXNQZWQRVGD-UHFFFAOYSA-N,"InChI=1S/C22H40N2O/c1-24(25-2)20-15-13-11-9-7-5-3-4-6-8-10-12-14-17-22-18-16-19-23-21-22/h16,18-19,21H,3-15,17,20H2,1-2H3",CON(C)CCCCCCCCCCCCCCCc1cccnc1,C22H40N2O,,348.31406389999995,XBOFXNQZWQRVGD,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Calyx podatypa,298919.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Haplosclerida'],['Phloeodictyidae'],['Unknown'],['Calyx'],['Calyx podatypa'],2,1,4.722789525985718
6253,1017,-1,,,,0.0,MS1_match,QSHWIQZFGQKFMA-UHFFFAOYSA-N,"InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)",NCc1[nH]cc(CCC(=O)O)c1CC(=O)O,C10H14N2O4,pos_1_1potassium,226.095356928,QSHWIQZFGQKFMA,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6254,1017,-1,,,,0.0,MS1_match,NGVDGCNFYWLIFO-UHFFFAOYSA-N,"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",Cc1ncc(COP(=O)(O)O)c(C=O)c1O,C8H10NO6P,pos_1_1proton1ammonium,247.02457367,NGVDGCNFYWLIFO,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6255,1017,-1,,,,0.0,MS1_match,DGYHPLMPMRKMPD-UHFFFAOYSA-N,"InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)",C#CCC(N)C(=O)O,C5H7NO2,pos_2MK,113.047678464,DGYHPLMPMRKMPD,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6256,1016,-1,,,,0.0,MS1_match,NAODYPMFJILTIP-WRIWZNEVSA-N,"InChI=1S/C20H31N5O10/c1-8(33-20-16(32)14(30)12(28)10(5-27)35-20)2-3-21-17-11-18(23-6-22-17)25(7-24-11)19-15(31)13(29)9(4-26)34-19/h6-10,12-16,19-20,26-32H,2-5H2,1H3,(H,21,22,23)/t8-,9+,10+,12+,13-,14+,15+,16+,19-,20-/m0/s1",C[C@@H](CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O,C20H31N5O10,pos_1_1proton1acetonitrile,501.207092192,NAODYPMFJILTIP,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6257,1015,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1sodium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6258,1015,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1sodium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6259,1014,49,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,IEZWLIJBCDCGEU-UHFFFAOYSA-N,"InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)",CSCCCCCCCCC(=O)C(=O)O,C11H20O3S,pos_1_1proton1ammonium,232.1133155,IEZWLIJBCDCGEU,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6260,1014,49,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,QDZNKMGEHAHOTA-UHFFFAOYSA-N,"InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)",CSCCCCCCC(=O)C(=O)O,C9H16O3S,pos_1_1proton1ethylamine,204.082015372,QDZNKMGEHAHOTA,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6261,1013,-1,,,,0.0,MS1_match,LOSIFDMBAMXYSA-RPPYXEQPSA-N,"InChI=1S/C30H52O3/c1-20(11-14-25-27(4,5)33-25)10-9-17-30(8,32)23-13-12-22-28(6)19-16-24(31)26(2,3)21(28)15-18-29(22,23)7/h10,21-25,31-32H,9,11-19H2,1-8H3/b20-10+/t21-,22+,23+,24-,25-,28-,29+,30-/m0/s1",C/C(=C\CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C)CC[C@@H]1OC1(C)C,C30H52O3,pos_2MFe,460.391645524,LOSIFDMBAMXYSA,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6262,1012,423,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.42602038,ISDB,NWUMKWIRTFTXBF-NWANDNLSSA-N,"InChI=1S/C15H22O/c1-9(2)15-12-6-5-10(3)7-13(12)11(4)8-14(15)16/h5,7-9,12,14-16H,6H2,1-4H3/t12-,14+,15+/m0/s1",CC1=CC[C@H]2C(=C1)C(C)=C[C@@H](O)[C@@H]2C(C)C,C15H22O,,218.167065324,NWUMKWIRTFTXBF,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Heterotheca inuloides,3898475.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Unknown'],['Unknown'],4,3,7.2040815353393555
6263,1011,463,Fatty acids,Fatty esters,Fatty acyl carnitines,0.96789,ISDB,FNPHNLNTJNMAEE-UHFFFAOYSA-N,"InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3",CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,C25H49NO4,,427.366159048,FNPHNLNTJNMAEE,Fatty acids,Fatty esters,Fatty acyl carnitines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,9.371560096740723
6264,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
6265,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
6266,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6267,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1sodium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
6268,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
6269,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
6270,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1sodium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6271,1010,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1sodium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
6272,1010,-1,,,,0.0,MS1_match,WGSQZAKTMBFXLJ-BLJJELEKSA-N,"InChI=1S/C14H18O9/c1-23-9-4-6(2-3-7(9)16)10(18)12(20)14(22)13(21)11(19)8(17)5-15/h2-4,8,11,13-17,19,21-22H,5H2,1H3/t8-,11-,13+,14+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O,C14H18O9,pos_1_1sodium,330.095082156,WGSQZAKTMBFXLJ,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
6273,1010,-1,,,,0.0,MS1_match,WRUFJWLVOQYPJF-UHFFFAOYSA-N,InChI=1S/C10H16N2S4/c13-9-11-5-1-3-7-15-16-8-4-2-6-12-10-14/h1-8H2,S=C=NCCCCSSCCCCN=C=S,C10H16N2S4,pos_1_1proton1isopropanol,292.019632512,WRUFJWLVOQYPJF,,,,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
6274,1008,132,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,pos_2MHCH3CN,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6275,1007,171,Amino acids and Peptides,Apocarotenoids,Apocarotenoids (β-),0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton1iron,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
6276,1007,171,Amino acids and Peptides,Apocarotenoids,Apocarotenoids (β-),0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton1iron,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5
6277,1007,171,Amino acids and Peptides,Apocarotenoids,Apocarotenoids (β-),0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton1iron,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5
6278,1007,171,Amino acids and Peptides,Apocarotenoids,Apocarotenoids (β-),0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton1iron,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6279,1007,171,Amino acids and Peptides,Apocarotenoids,Apocarotenoids (β-),0.0,MS1_match,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,pos_1_minus1proton1iron,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
6280,1006,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FKBRNPNAUOXZMQ-QLCVYAKKSA-N,"InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H13NO6,pos_1_1proton1ethylamine,279.074287136,FKBRNPNAUOXZMQ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6281,1004,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.0,MS1_match,MEGPURSNXMUDAE-RLMOJYMMSA-N,"InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m0/s1",CN1[C@@H]2C[C@@H]3C[C@H]1[C@H](O)[C@H]2O3,C8H13NO2,pos_1_1proton1methanol,155.094628656,MEGPURSNXMUDAE,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6282,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
6283,1003,-1,,,,0.0,MS1_match,YSKVBPGQYRAUQO-UBCZCFGNSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22-,23+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,YSKVBPGQYRAUQO,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6284,1003,-1,,,,0.0,MS1_match,OLYMLXYZIJLUMG-PASBPSRESA-N,"InChI=1S/C29H50O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25-,26+,27?,28?,29?/m0/s1",CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CCC2(C)[C@@H]3CC[C@H]4C[C@@H](O)CCC45CC35CC[C@]12C,C29H50O,pos_1_minus1proton1iron,414.38616622,OLYMLXYZIJLUMG,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6285,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
6286,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
6287,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0
6288,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0
6289,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
6290,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
6291,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6292,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
6293,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6294,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6295,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
6296,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
6297,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
6298,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6299,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
6300,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6301,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
6302,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
6303,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
6304,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6305,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6306,1003,-1,,,,0.0,MS1_match,YSKVBPGQYRAUQO-UBCZCFGNSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22-,23+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,YSKVBPGQYRAUQO,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6307,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
6308,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
6309,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
6310,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0
6311,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0
6312,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,0,6.0
6313,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
6314,1003,-1,,,,0.0,MS1_match,KZJWDPNRJALLNS-VJSFXXLFSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,KZJWDPNRJALLNS,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6315,1003,-1,,,,0.0,MS1_match,YCBMXIIYHMNHDU-UHFFFAOYSA-N,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-23,25-26,30H,7-18H2,1-6H3",CCC(CCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)CC1CC3)C(C)C,C29H50O,pos_1_minus1proton1iron,414.38616622,YCBMXIIYHMNHDU,Terpenoids,Steroids,Stigmastane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6316,1002,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_2_1magnesium,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6317,1002,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,GMQXOLRKJQWPNB-CLINQFSRSA-N,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,C25H32O12,pos_2_1magnesium,524.1893764639998,GMQXOLRKJQWPNB,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6318,1001,-1,,,,0.0,MS1_match,WVDDGKGOMKODPV-UHFFFAOYSA-N,"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",OCc1ccccc1,C7H8O,pos_2MHNH3,108.057514876,WVDDGKGOMKODPV,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6319,1001,-1,,,,0.0,MS1_match,WVDDGKGOMKODPV-UHFFFAOYSA-N,"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",OCc1ccccc1,C7H8O,pos_2MHNH3,108.057514876,WVDDGKGOMKODPV,Shikimates and Phenylpropanoids,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
6320,1001,-1,,,,0.0,MS1_match,OIJXLIIMXHRJJH-KNLIIKEYSA-N,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1",CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,C26H35NO4,pos_2_2proton1acetonitrile,425.2566086,OIJXLIIMXHRJJH,Alkaloids,Tyrosine alkaloids,Isoquinoline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6321,1000,576,Fatty acids,Fatty esters,Wax monoesters,0.41125202,ISDB,HOPWAAYGPGJTDW-UTJQPWESSA-N,"InChI=1S/C24H44O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)27-23-22-26-21-6-4-2/h9-10,12-13H,3-8,11,14-23H2,1-2H3/b10-9-,13-12-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCOCCCC,C24H44O3,,380.329045268,HOPWAAYGPGJTDW,Fatty acids,Fatty esters,Wax monoesters,Bidens pilosa,315599.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Coreopsideae'],['Bidens'],['Bidens pilosa'],4,3,7.145008087158203
6322,999,-1,,,,0.3464942,ISDB,ZKRPGPZHULJLKJ-JHRQRACZSA-N,"InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1",CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC,C32H63NO3,,509.480794876,ZKRPGPZHULJLKJ,Fatty acids,Sphingolipids,Ceramides,Bos taurus,490099.0,['Eukaryota'],['Metazoa'],['Chordata'],['Mammalia'],['Artiodactyla'],['Bovidae'],['Unknown'],['Bos'],['Bos taurus'],2,0,3.385976791381836
6323,994,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.46440533,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,1,3.3576213121414185
6324,994,87,Fatty acids,Fatty Acids and Conjugates,Furans,0.46440533,ISDB,OMYRBCZBTQDJHF-RFYAXJIXSA-N,"InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+",CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O,C18H31NO2,,293.235479232,OMYRBCZBTQDJHF,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,1,3.3576213121414185
6325,991,-1,,,,0.63412094,ISDB,MLBWOYIGPAJIRN-UHFFFAOYSA-N,"InChI=1S/C27H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h3-4,6-7,9-10,20,22-28,30-34H,2,5,8,11-19H2,1H3,(H,35,36)",CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,C27H47O12P,,594.2805135739998,MLBWOYIGPAJIRN,Fatty acids,Glycerophospholipids,Glycerophosphoinositols,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,0,6.5364837646484375
6326,989,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
6327,989,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
6328,989,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6329,989,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
6330,989,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
6331,989,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
6332,989,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,3,7.5
6333,989,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
6334,989,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6335,989,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COc1cc(C(=O)O)cc(OC)c1O,C9H10O5,pos_1_1proton,198.05282342,JMSVCTWVEWCHDZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6336,989,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,KKEYFWRCBNTPAC-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccc(C(=O)O)cc1,C8H6O4,pos_1_1proton1methanol,166.026608672,KKEYFWRCBNTPAC,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6337,989,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,XNGIFLGASWRNHJ-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",O=C(O)c1ccccc1C(=O)O,C8H6O4,pos_1_1proton1methanol,166.026608672,XNGIFLGASWRNHJ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6338,989,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,VDVJGIYXDVPQLP-UHFFFAOYSA-N,"InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)",O=C(O)c1ccc2c(c1)OCO2,C8H6O4,pos_1_1proton1methanol,166.026608672,VDVJGIYXDVPQLP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6339,988,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,WZNJWVWKTVETCG-YFKPBYRVSA-N,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1",N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O,C8H10N2O4,pos_1_minus1proton1magnesium,198.0640568,WZNJWVWKTVETCG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
6340,987,-1,,,,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1sodium,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6341,987,-1,,,,0.0,MS1_match,AMBQHHVBBHTQBF-UOUCRYGSSA-N,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,C17H26O10,pos_1_1sodium,390.1525970319999,AMBQHHVBBHTQBF,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6342,987,-1,,,,0.0,MS1_match,CQQNNQTXUGLUEV-UHFFFAOYSA-N,"InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)",N=c1nc(O)c2c([nH]1)NCC(CO)=N2,C7H9N5O2,pos_2MNa,195.075624528,CQQNNQTXUGLUEV,Alkaloids,Pseudoalkaloids,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6343,986,227,Terpenoids,Phenolic acids (C6-C1),Thujopsane sesquiterpenoids,0.6200627,ISDB,FOAAAVMLQBAMER-UHFFFAOYSA-N,"InChI=1S/C11H12O/c1-4-9-7-6-8-10(5-2)11(9)12-3/h4-8H,1-2H2,3H3",C=Cc1cccc(C=C)c1OC,C11H12O,,160.088815004,FOAAAVMLQBAMER,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Dorstenia bornimiana,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,2,3.480250835418701
6344,985,413,Polyketides,Coumarins,Simple coumarins,0.2770057,ISDB,,,,,,,FVEMAKBSRONMHY,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.1080228090286255
6345,982,735,Terpenoids,Steroids,Stigmastane steroids,0.0,MS1_match,BJZQJLWLEFGCBH-RXEQDNJCSA-N,"InChI=1S/C36H54O3/c1-6-26(25(3)23-39-34(38)27-10-8-7-9-11-27)13-12-24(2)31-16-17-32-30-15-14-28-22-29(37)18-20-35(28,4)33(30)19-21-36(31,32)5/h7-11,14,24-26,29-33,37H,6,12-13,15-23H2,1-5H3/t24-,25-,26-,29+,30+,31-,32+,33+,35+,36-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)COC(=O)c1ccccc1,C36H54O3,pos_3_3proton,534.407295588,BJZQJLWLEFGCBH,Terpenoids,Steroids,Stigmastane steroids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5
6346,979,19,Fatty acids,Sphingolipids,Sphingoid bases,0.847588,ISDB,BXUVLPDAJOPHFD-MQEUWQHPSA-N,"InChI=1S/C18H32O/c1-3-4-5-6-7-8-9-10-11-12-13-15-18(2)16-14-17-19/h7-8,11-12,17-18H,3-6,9-10,13-16H2,1-2H3/b8-7-,12-11-",CCCCC/C=C\CC/C=C\CCC(C)CCC=O,C18H32O,,264.245315644,BXUVLPDAJOPHFD,Fatty acids,Fatty acyls,Fatty aldehydes,Anthracocystis flocculosa,548806.0,['Eukaryota'],['Fungi'],['Basidiomycota'],['Ustilaginomycetes'],['Ustilaginales'],['Ustilaginaceae'],['Unknown'],['Pseudozyma'],['Pseudozyma flocculosa'],1,1,4.890352010726929
6347,978,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,DJOJDHGQRNZXQQ-AWEZNQCLSA-N,"InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1",COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,C16H14O5,pos_1_1proton1dmso,286.084123548,DJOJDHGQRNZXQQ,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
6348,977,371,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,BCLNVIMWEDWVSK-CXUHLZMHSA-N,"InChI=1S/C17H12N2O/c20-17-13-6-2-4-8-15(13)19-16(17)9-11-10-18-14-7-3-1-5-12(11)14/h1-10,18-19H/b16-9+",O=C1/C(=C\c2c[nH]c3ccccc23)Nc2ccccc21,C17H12N2O,pos_1_1proton,260.094963004,BCLNVIMWEDWVSK,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
6349,976,-1,,,,0.0,MS1_match,OOUTWVMJGMVRQF-WEUMLELHSA-N,"InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22-,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1",CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)CCC2(C)C)C(C)(C)C[C@H](O)C1=O,C40H52O3,pos_1_1proton,580.391645524,OOUTWVMJGMVRQF,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6350,975,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,pos_2MH,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6351,975,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_2MH,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6352,975,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_2MH,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6353,974,-1,,,,0.0,MS1_match,OQZPHKHJQADXAS-CKMVWSRUSA-N,"InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1",O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12,C15H17NO7,pos_2MNa,323.100501884,OQZPHKHJQADXAS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6354,969,-1,,,,0.0,MS1_match,DFPMSGMNTNDNHN-ZPHOTFPESA-N,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H32O14,pos_1_1proton1isopropanol,580.179205704,DFPMSGMNTNDNHN,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6355,963,-1,,,,0.0,MS1_match,PMOOGLRNGWRADJ-UHFFFAOYSA-N,"InChI=1S/C29H39N3O8/c1-37-22-16-20(17-23(38-2)28(22)35)8-10-26(33)31-14-6-5-12-30-13-7-15-32-27(34)11-9-21-18-24(39-3)29(36)25(19-21)40-4/h8-11,16-19,30,35-36H,5-7,12-15H2,1-4H3,(H,31,33)(H,32,34)",COc1cc(C=CC(=O)NCCCCNCCCNC(=O)C=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,C29H39N3O8,pos_1_1proton,557.2737152079999,PMOOGLRNGWRADJ,Alkaloids,Ornithine alkaloids,Polyamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6356,961,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NWALYIKBPXGTJR-UHFFFAOYSA-N,"InChI=1S/C12H13NO3/c1-15-10-5-3-4-9-12(10)8(7-13-9)6-11(14)16-2/h3-5,7,13H,6H2,1-2H3",COC(=O)Cc1c[nH]c2cccc(OC)c12,C12H13NO3,pos_2MHCH3CN,219.089543276,NWALYIKBPXGTJR,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6357,961,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,FSPZIMOQFCLSDP-UHFFFAOYSA-N,"InChI=1S/C12H13NO3/c1-15-12(14)7-9-8-13(16-2)11-6-4-3-5-10(9)11/h3-6,8H,7H2,1-2H3",COC(=O)Cc1cn(OC)c2ccccc12,C12H13NO3,pos_2MHCH3CN,219.089543276,FSPZIMOQFCLSDP,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
6358,960,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",NC(Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6359,960,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
6360,960,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6361,960,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
6362,960,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-QMMMGPOBSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6363,960,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,COLNVLDHVKWLRT-MRVPVSSYSA-N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",N[C@H](Cc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,COLNVLDHVKWLRT,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5
6364,960,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6365,960,1,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,XWKAVQKJQBISOL-ZETCQYMHSA-N,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@H](Nc1ccccc1)C(=O)O,C9H11NO2,pos_1_1proton,165.078978592,XWKAVQKJQBISOL,Amino acids and Peptides,Small peptides,Aminoacids,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5
6366,959,49,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.22449997,ISDB,WZXOJFDWZWNRLN-UHFFFAOYSA-N,"InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2",C=CCCCCCN=C=S,C8H13NS,,155.076870416,WZXOJFDWZWNRLN,Fatty acids,Fatty acyls,Hydrocarbons,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,1,7.397999882698059
6367,957,380,Fatty acids,Docosanoids,N-acyl amines,0.24133354,ISDB,DBUTWWBBBQFAJO-GVJFXGEUSA-N,"InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h3-5,7-8,10-11,14-15,17-18,20H,1,6,9,12-13,16,19H2,2H3/b5-4-,8-7-,11-10-,15-14+/t17-,18-/m0/s1",C=C/C=C\C/C=C\C/C=C\CC/C=C/C[C@H](O)[C@H](C)N,C18H29NO,,275.224914548,DBUTWWBBBQFAJO,Fatty acids,Docosanoids,,Pseudodistoma crucigaster,103242.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma crucigaster'],2,2,3.965334177017212
6368,954,212,Fatty acids,Octadecanoids,Other Octadecanoids,0.5693048,ISDB,ACHDMUPTZYZIGR-CUHSZNQNSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+",CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O,C18H28O3,,292.203844756,ACHDMUPTZYZIGR,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,9.777219295501709
6369,953,-1,,,,0.28335878,ISDB,OZOLQBVPEIWKPL-ARJAWSKDSA-N,"InChI=1S/C22H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,23H,5-8,11-14,17-19,22H2/b4-3-",C#C/C=C\CCCCC#CCCCCC#CCCCC#CCO,C22H28O,,308.214015516,OZOLQBVPEIWKPL,Fatty acids,Fatty acyls,Fatty alcohols,Callyspongia,1031750.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Haplosclerida'],['Callyspongiidae'],['Unknown'],['Callyspongia'],['Unknown'],1,0,2.1334351301193237
6370,952,19,Fatty acids,Sphingolipids,Sphingoid bases,0.28608587,ISDB,QIVLWPIJESKEMW-JHJDZIRVSA-N,"InChI=1S/C37H60O5/c1-25(17-23-41-27(3)38)12-14-29-26(2)13-15-30-35(29,7)19-11-20-36(30,8)32(39)42-37(9)21-10-18-34(6)22-16-28(24-31(34)37)33(4,5)40/h17,28-31,40H,2,10-16,18-24H2,1,3-9H3/b25-17+/t28-,29+,30-,31-,34-,35-,36+,37-/m1/s1",C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O[C@]2(C)CCC[C@]3(C)CC[C@@H](C(C)(C)O)C[C@H]32)[C@H]1CC/C(C)=C/COC(C)=O,C37H60O5,,584.4440750199999,QIVLWPIJESKEMW,Terpenoids,Diterpenoids,Labdane diterpenoids,Pinalia japonica,3979206.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Orchidaceae'],['Podochileae'],['Conchidium'],['Conchidium japonicum'],4,0,5.1443434953689575
6371,952,19,Fatty acids,Sphingolipids,Sphingoid bases,0.28608587,ISDB,QIVLWPIJESKEMW-JHJDZIRVSA-N,"InChI=1S/C37H60O5/c1-25(17-23-41-27(3)38)12-14-29-26(2)13-15-30-35(29,7)19-11-20-36(30,8)32(39)42-37(9)21-10-18-34(6)22-16-28(24-31(34)37)33(4,5)40/h17,28-31,40H,2,10-16,18-24H2,1,3-9H3/b25-17+/t28-,29+,30-,31-,34-,35-,36+,37-/m1/s1",C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O[C@]2(C)CCC[C@]3(C)CC[C@@H](C(C)(C)O)C[C@H]32)[C@H]1CC/C(C)=C/COC(C)=O,C37H60O5,,584.4440750199999,QIVLWPIJESKEMW,Terpenoids,Diterpenoids,Labdane diterpenoids,Conchidium japonicum,3979206.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Orchidaceae'],['Podochileae'],['Conchidium'],['Conchidium japonicum'],4,0,5.1443434953689575
6372,951,-1,,,,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MHNH3,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6373,951,-1,,,,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MHNH3,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6374,951,-1,,,,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_2MHNH3,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6375,951,-1,,,,0.0,MS1_match,JTEYKUFKXGDTEU-VKHMYHEASA-N,"InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1",CC(C)(O)[C@@H](O)C(=O)O,C5H10O4,pos_2MHCH3CN,134.0579088,JTEYKUFKXGDTEU,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6376,950,344,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,MKODUFPLOJRPAO-KNOFZFNKSA-N,"InChI=1S/C27H42O/c1-23(2)20-11-15-27(6)21(25(20,4)14-12-22(23)28)10-9-19-18-8-7-13-24(18,3)16-17-26(19,27)5/h8,19-21H,7,9-17H2,1-6H3/t19-,20+,21-,24-,25+,26-,27-/m1/s1",CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4C5=CCC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,C27H42O,pos_2MFe,382.323565964,MKODUFPLOJRPAO,Terpenoids,Triterpenoids,Lupane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6377,949,86,Alkaloids,Pseudoalkaloids,Capsaicins and Capsaicinoids,0.73145735,ISDB,BXBVPYSHEOQGHP-UHFFFAOYSA-N,"InChI=1S/C17H26O4/c1-13(2)7-5-4-6-8-17(19)21-12-14-9-10-15(18)16(11-14)20-3/h9-11,13,18H,4-8,12H2,1-3H3",COc1cc(COC(=O)CCCCCC(C)C)ccc1O,C17H26O4,,294.183109312,BXBVPYSHEOQGHP,Alkaloids,Pseudoalkaloids,Capsaicins and Capsaicinoids,Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,3,8.425829410552979
6378,948,46,Alkaloids,Fatty acyls,Hydrocarbons,0.22599398,ISDB,BFBMDZOSZQDEKW-UHFFFAOYSA-N,"InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3",CSCCCCCCCCN=C=S,C10H19NS2,,217.095891608,BFBMDZOSZQDEKW,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.9039759039878845
6379,948,46,Alkaloids,Fatty acyls,Hydrocarbons,0.22599398,ISDB,BFBMDZOSZQDEKW-UHFFFAOYSA-N,"InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3",CSCCCCCCCCN=C=S,C10H19NS2,,217.095891608,BFBMDZOSZQDEKW,,,,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.9039759039878845
6380,947,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6381,947,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
6382,947,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
6383,947,615,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
6384,946,118,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,LOSIFDMBAMXYSA-RPPYXEQPSA-N,"InChI=1S/C30H52O3/c1-20(11-14-25-27(4,5)33-25)10-9-17-30(8,32)23-13-12-22-28(6)19-16-24(31)26(2,3)21(28)15-18-29(22,23)7/h10,21-25,31-32H,9,11-19H2,1-8H3/b20-10+/t21-,22+,23+,24-,25-,28-,29+,30-/m0/s1",C/C(=C\CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C)CC[C@@H]1OC1(C)C,C30H52O3,pos_1_1proton1ethylamine,460.391645524,LOSIFDMBAMXYSA,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6385,944,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HXEACLLIILLPRG-RXMQYKEDSA-N,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1",O=C(O)[C@H]1CCCCN1,C6H11NO2,pos_1_1proton,129.078978592,HXEACLLIILLPRG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5
6386,940,-1,,,,0.0,MS1_match,VAGGDCACZPJMFS-SQNIBIBYSA-N,"InChI=1S/C19H36O5/c1-3-4-5-9-12-17(21)18(22)15-14-16(20)11-8-6-7-10-13-19(23)24-2/h14-18,20-22H,3-13H2,1-2H3/t16-,17+,18+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)OC,C19H36O5,pos_2MCH3CNNa,344.256274252,VAGGDCACZPJMFS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6387,939,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,GJXGLYODFWLYHO-PNNKGAHQSA-N,"InChI=1S/C16H19NO9/c18-5-9-12(21)13(22)14(23)16(26-9)25-8-3-1-2-6-7(4-10(19)20)15(24)17-11(6)8/h1-3,7,9,12-14,16,18,21-23H,4-5H2,(H,17,24)(H,19,20)/t7?,9-,12-,13+,14-,16-/m1/s1",O=C(O)CC1C(=O)Nc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21,C16H19NO9,pos_1_1proton1isopropanol,369.105981188,GJXGLYODFWLYHO,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6388,938,204,Fatty acids,Fatty amides,Primary amides,0.36004424,ISDB,ILRSCQWREDREME-UHFFFAOYSA-N,"InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)",CCCCCCCCCCCC(N)=O,C12H25NO,,199.19361442,ILRSCQWREDREME,Fatty acids,Fatty amides,Primary amides,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,6.940176963806152
6389,937,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,OJMMVQQUTAEWLP-UHFFFAOYSA-N,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)",CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1,C18H34N2O6S,pos_1_minus1proton1calcium,406.213757808,OJMMVQQUTAEWLP,Carbohydrates,Aminosugars and aminoglycosides,Aminoglycosides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
6390,937,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,OJMMVQQUTAEWLP-UHFFFAOYSA-N,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)",CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1,C18H34N2O6S,pos_1_minus1proton1calcium,406.213757808,OJMMVQQUTAEWLP,Carbohydrates,Aminosugars and aminoglycosides,Aminoglycosides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
6391,936,-1,,,,0.72487,ISDB,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.899480104446411
6392,933,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,MDCTVRUPVLZSPG-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C10H14N4O5,pos_2_1proton1potassium,270.096419548,MDCTVRUPVLZSPG,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
6393,933,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,MDCTVRUPVLZSPG-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C10H14N4O5,pos_2_1proton1potassium,270.096419548,MDCTVRUPVLZSPG,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
6394,933,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,HSPSXROIMXIJQW-BQBZGAKWSA-N,"InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,C10H14N4O5,pos_2_1proton1potassium,270.096419548,HSPSXROIMXIJQW,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
6395,932,190,Terpenoids,Sesterterpenoids,Ophiobolane sesterterpenoids,0.2213728,ISDB,,,,,,,WSTYWRUYINIIGZ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,0.8854911923408508
6396,931,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6397,931,-1,,,,0.0,MS1_match,BITHHVVYSMSWAG-MDZDMXLPSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+",CCCCCCCC/C=C/CCCCCCCCCC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,BITHHVVYSMSWAG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6398,931,-1,,,,0.0,MS1_match,BITHHVVYSMSWAG-MDZDMXLPSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+",CCCCCCCC/C=C/CCCCCCCCCC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,BITHHVVYSMSWAG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6399,931,-1,,,,0.0,MS1_match,FIKTURVKRGQNQD-UHFFFAOYSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCC=CC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,FIKTURVKRGQNQD,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6400,931,-1,,,,0.0,MS1_match,FIKTURVKRGQNQD-UHFFFAOYSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCC=CC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,FIKTURVKRGQNQD,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6401,931,-1,,,,0.0,MS1_match,FIKTURVKRGQNQD-UHFFFAOYSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCC=CC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,FIKTURVKRGQNQD,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6402,931,-1,,,,0.0,MS1_match,MLYHCZZKHHLZSJ-PQZOIKATSA-N,"InChI=1S/C18H34O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-2,5,7,19-20H,3-4,6,8-18H2/b2-1-,7-5-",OCCCCC/C=C\C/C=C\CCCCCCCCO,C18H34O2,pos_1_1proton1ethylamine,282.255880328,MLYHCZZKHHLZSJ,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6403,931,-1,,,,0.0,MS1_match,LKOVPWSSZFDYPG-UHFFFAOYSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCC=CC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,LKOVPWSSZFDYPG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6404,931,-1,,,,0.0,MS1_match,BDLLSHRIFPDGQB-AATRIKPKSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+",CCCC/C=C/CCCCCCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,BDLLSHRIFPDGQB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6405,931,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,0,6.0
6406,931,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6407,931,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6408,931,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
6409,931,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
6410,931,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
6411,931,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
6412,931,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6413,931,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6414,931,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
6415,931,-1,,,,0.0,MS1_match,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)O,C18H34O2,pos_1_1proton1ethylamine,282.255880328,ZQPPMHVWECSIRJ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
6416,931,-1,,,,0.0,MS1_match,BITHHVVYSMSWAG-KTKRTIGZSA-N,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-",CCCCCCCC/C=C\CCCCCCCCCC(=O)O,C20H38O2,pos_1_1proton1ammonium,310.287180456,BITHHVVYSMSWAG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Pringlea antiscorbutica,224037.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thelypodieae'],['Pringlea'],['Pringlea antiscorbutica'],6,0,6.0
6417,931,-1,,,,0.0,MS1_match,LUUFSCNUZAYHAT-UHFFFAOYSA-N,"InChI=1S/C18H38O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h19-20H,1-18H2",OCCCCCCCCCCCCCCCCCCO,C18H38O2,pos_1_1proton1acetonitrile,286.287180456,LUUFSCNUZAYHAT,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6418,930,-1,,,,0.0,MS1_match,CLQUUOKNEOQBSW-KEGKUKQHSA-N,"InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,C36H65NO12,pos_1_1sodium,703.45067652,CLQUUOKNEOQBSW,Polyketides,Macrolides,Erythromycins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6419,929,-1,,,,0.5841124,ISDB,HOHPPAHUSJCHHL-CMDGGOBGSA-N,"InChI=1S/C10H19NO/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H2,11,12)/b9-8+",CCCCCCC/C=C/C(N)=O,C10H19NO,,169.146664228,HOHPPAHUSJCHHL,,,,Cordyceps takaomontana,323766.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Hypocreales'],['Cordycipitaceae'],['Unknown'],['Cordyceps'],['Cordyceps takaomontana'],1,0,3.33644962310791
6420,928,16,Alkaloids,Ornithine alkaloids,Polyamines,0.0,MS1_match,YIWJEBPTHXRHQF-LLMLIWGDSA-N,"InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)/b7-5+,11-9+/t22-,25+/m1/s1",O=C1CC[C@]23/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/c4ccc(c2c4)O[C@@H]3C1,C25H31N3O4,pos_1_1proton,437.231456472,YIWJEBPTHXRHQF,Alkaloids,Ornithine alkaloids,Polyamines,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5
6421,928,16,Alkaloids,Ornithine alkaloids,Polyamines,0.0,MS1_match,NSVPHQMOMALUHK-LLMLIWGDSA-N,"InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)28-15-3-13-26-12-1-2-14-27-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,30)(H,28,31)/b7-5+,11-9+/t22-,25+/m1/s1",O=C1CC[C@]23/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/c4ccc(c2c4)O[C@@H]3C1,C25H31N3O4,pos_1_1proton,437.231456472,NSVPHQMOMALUHK,Alkaloids,Ornithine alkaloids,Polyamines,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5
6422,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,SOEDEYVDCDYMMH-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H",O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,C15H10O7,pos_1_1proton,302.04265266,SOEDEYVDCDYMMH,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
6423,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,1,6.5
6424,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
6425,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,1,6.5
6426,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,1,6.5
6427,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5
6428,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,1,6.5
6429,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,1,6.5
6430,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Berteroa incana,622451.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Berteroa'],['Berteroa incana'],6,1,6.5
6431,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,1,6.5
6432,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,1,6.5
6433,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Carrichtera annua,382509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Carrichtera'],['Carrichtera annua'],6,1,6.5
6434,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. alboglabra,833623.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
6435,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,JKHRCGUTYDNCLE-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)",[O-]c1c(O)cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc1O,C15H10O7,pos_1_1proton,302.04265266,JKHRCGUTYDNCLE,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,6.5
6436,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,JKHRCGUTYDNCLE-UHFFFAOYSA-O,"InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1",Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1,C15H11O7+,pos_1_1proton,303.04992911209,JKHRCGUTYDNCLE,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
6437,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,VYAKIUWQLHRZGK-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12,C15H10O7,pos_1_1proton,302.04265266,VYAKIUWQLHRZGK,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alyssum lenense,957165.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Alyssum'],['Alyssum lenense'],6,1,6.5
6438,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. niger,468922.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
6439,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RNKSNQNKTRGJSZ-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-8-7-9(17)12(20)14(6-4-2-1-3-5-6)22-15(7)13(21)11(19)10(8)18/h1-5,16,18-21H",O=c1c(O)c(-c2ccccc2)oc2c(O)c(O)c(O)c(O)c12,C15H10O7,pos_1_1proton,302.04265266,RNKSNQNKTRGJSZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5
6440,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
6441,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis muralis,958794.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,1,6.5
6442,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,6.5
6443,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
6444,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,1,6.5
6445,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,1,6.5
6446,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
6447,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
6448,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
6449,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
6450,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
6451,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
6452,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
6453,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
6454,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
6455,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis simplex,893182.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,1,6.5
6456,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis viminea,869404.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,1,6.5
6457,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis tenuifolia,281545.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,1,6.5
6458,925,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RNKSNQNKTRGJSZ-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-8-7-9(17)12(20)14(6-4-2-1-3-5-6)22-15(7)13(21)11(19)10(8)18/h1-5,16,18-21H",O=c1c(O)c(-c2ccccc2)oc2c(O)c(O)c(O)c(O)c12,C15H10O7,pos_1_1proton,302.04265266,RNKSNQNKTRGJSZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
6459,924,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.6454507,ISDB,XRLMBEOCVFOJBP-UHFFFAOYSA-N,"InChI=1S/C16H26Cl2O2/c1-9(2)15(20)6-5-13(3)8-11-14(4,16(11,17)18)7-10(19)12(13)15/h9-12,19-20H,5-8H2,1-4H3",CC(C)C1(O)CCC2(C)CC3C(Cl)(Cl)C3(C)CC(O)C21,C16H26Cl2O2,,320.130985432,XRLMBEOCVFOJBP,Terpenoids,Sesquiterpenoids,Daucane sesquiterpenoids,Ferula jaeschkeana,3888243.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Scandiceae'],['Ferula'],['Ferula jaeschkeana'],4,0,6.581802845001221
6460,921,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AZLASBBHHSLQDB-GUBZILKMSA-N,"InChI=1S/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1",CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O,C12H24N2O3,pos_1_1proton,244.178692628,AZLASBBHHSLQDB,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
6461,919,932,Terpenoids,Steroids,Estrane steroids,0.36783597,ISDB,DUTYKARAVUNUBK-KZNAEPCWSA-N,"InChI=1S/C18H24O/c1-5-18(4)11-10-16(13(2)3)17(12-18)14-6-8-15(19)9-7-14/h5-9,16-17,19H,1-2,10-12H2,3-4H3/t16-,17-,18-/m1/s1",C=C[C@]1(C)CC[C@H](C(=C)C)[C@@H](c2ccc(O)cc2)C1,C18H24O,,256.182715388,DUTYKARAVUNUBK,Terpenoids,Meroterpenoids,Meromonoterpenoids,Otholobium glandulosum,812679.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Psoraleeae'],['Otholobium'],['Otholobium glandulosum'],4,1,5.9713438749313354
6462,917,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5
6463,917,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6464,917,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
6465,917,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
6466,917,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6467,917,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
6468,917,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6469,917,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5
6470,915,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MNa,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6471,915,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MNa,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6472,915,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MNa,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6473,915,-1,,,,0.0,MS1_match,SFLMUHDGSQZDOW-FAOXUISGSA-N,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O8,pos_2MNa,342.131467664,SFLMUHDGSQZDOW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6474,915,-1,,,,0.0,MS1_match,PBLWZMSRSJTRHJ-NCIRKIHRSA-N,"InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-28(40)26(38)24(36)22(11-34)47-31)7-16-13-44-30(17(16)10-33)15-4-6-19(21(9-15)43-2)46-32-29(41)27(39)25(37)23(12-35)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+/m0/s1",COc1cc(C[C@H]2CO[C@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C32H44O16,pos_1_1sodium,684.262935328,PBLWZMSRSJTRHJ,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6475,913,473,Fatty acids,Apocarotenoids,Oxo fatty acids,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_1_1proton1isopropanol,175.048941416,HBVIMVJTUQNSEP,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6476,913,473,Fatty acids,Apocarotenoids,Oxo fatty acids,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_1_1proton1isopropanol,175.048941416,HBVIMVJTUQNSEP,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0
6477,913,473,Fatty acids,Apocarotenoids,Oxo fatty acids,0.0,MS1_match,HBVIMVJTUQNSEP-UHFFFAOYSA-N,"InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3",CSCCCCCN=C=S,C7H13NS2,pos_1_1proton1isopropanol,175.048941416,HBVIMVJTUQNSEP,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0
6478,913,473,Fatty acids,Apocarotenoids,Oxo fatty acids,0.0,MS1_match,LDIRGNDMTOGVRB-UHFFFAOYSA-N,"InChI=1S/C9H17NS2/c1-12-8-6-4-2-3-5-7-10-9-11/h2-8H2,1H3",CSCCCCCCCN=C=S,C9H17NS2,pos_1_1proton1methanol,203.080241544,LDIRGNDMTOGVRB,,,,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
6479,910,19,Fatty acids,Sphingolipids,Sphingoid bases,0.7759153,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,1,7.603661298751831
6480,909,212,Fatty acids,Octadecanoids,Other Octadecanoids,0.5536395,ISDB,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,9.714557886123657
6481,909,212,Fatty acids,Octadecanoids,Other Octadecanoids,0.5536395,ISDB,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.714557886123657
6482,906,-1,,,,0.0,MS1_match,JMVXRLMOIOTWSB-UYVJFODRSA-N,"InChI=1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3/t8-,15-,18+,19+,20-,21+/m1/s1",C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O,C21H22O10,pos_1_1proton1methanol,434.121296904,JMVXRLMOIOTWSB,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6483,904,-1,,,,0.53394216,ISDB,IPGLKLMWYXMYAB-HNYVXQBRSA-N,"InChI=1S/C15H29NO/c1-3-5-7-8-9-11-13-16-14-15(17)12-10-6-4-2/h7-9,11,15-17H,3-6,10,12-14H2,1-2H3/b8-7+,11-9+/t15-/m1/s1",CCC/C=C/C=C/CNC[C@H](O)CCCCC,C15H29NO,,239.224914548,IPGLKLMWYXMYAB,Fatty acids,Fatty acyls,Fatty alcohols,Pseudodistoma,103241.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Unknown'],2,0,4.13576865196228
6484,903,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_1_minus1proton2potassium,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6485,903,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_1_minus1proton2potassium,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
6486,903,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_1_minus1proton2potassium,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6487,903,39,Shikimates and Phenylpropanoids,Flavonoids,Fatty alcohols,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_1_minus1proton2potassium,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
6488,902,-1,,,,0.42723542,ISDB,,,,,,,TZYVUGCYYQOTQR,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.7089416980743408
6489,901,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,GLDQAMYCGOIJDV-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cccc(O)c1O,C7H6O4,pos_1_1proton1ethylamine,154.026608672,GLDQAMYCGOIJDV,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
6490,901,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
6491,901,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
6492,901,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5
6493,901,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6494,901,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6495,901,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
6496,901,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",O=C(O)c1ccc(O)c(O)c1,C7H6O4,pos_1_1proton1ethylamine,154.026608672,YQUVCSBJEUQKSH,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6497,901,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1ethylamine,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
6498,901,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1ethylamine,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
6499,901,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1ethylamine,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6500,901,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",O=C(O)c1cc(O)ccc1O,C7H6O4,pos_1_1proton1ethylamine,154.026608672,WXTMDXOMEHJXQO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6501,899,483,Alkaloids,Nicotinic acid alkaloids,Dipeptides,0.0,MS1_match,BBIXOODYWPFNDT-CIUDSAMLSA-N,"InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O,C11H20N2O3,pos_1_1proton,228.1473925,BBIXOODYWPFNDT,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6502,896,922,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,ODBLHEXUDAPZAU-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",O=C(O)CC(C(=O)O)C(O)C(=O)O,C6H8O7,pos_1_1potassium,192.027002596,ODBLHEXUDAPZAU,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6503,893,-1,,,,0.0,MS1_match,KLFMLBSZQZVKDC-JMJILCHISA-N,"InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+/t16-/m0/s1",CC[C@H](O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O,C18H28O4,pos_1_1sodium,308.198759376,KLFMLBSZQZVKDC,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6504,892,344,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.7337056,ISDB,,,,,,,RXFSHENKDCMKTN,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.9348223209381104
6505,891,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.46520334,ISDB,,,,,,,QONZHKTZKTUIMU,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.8608133792877197
6506,890,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,NZTHZDNDYACBSX-FJNWEKAQSA-N,"InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1",COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,C25H32O9,pos_2MFe,476.204632604,NZTHZDNDYACBSX,Terpenoids,Steroids,Estrane steroids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6507,890,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,MMVLVHFEKMGNDI-XXQLXNJGSA-N,"InChI=1S/C19H26O13/c20-5-9-11(22)13(24)15(26)18(30-9)29-8-3-1-7(2-4-8)17(28)32-19-16(27)14(25)12(23)10(6-21)31-19/h1-4,9-16,18-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,18-,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O13,pos_1_1proton1acetonitrile,462.1373408919998,MMVLVHFEKMGNDI,,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
6508,887,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.4072656,ISDB,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.6290624141693115
6509,887,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.4072656,ISDB,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,7.6290624141693115
6510,884,190,Terpenoids,Sesterterpenoids,Ophiobolane sesterterpenoids,0.21835129,ISDB,LEKZSODPLNANJP-ZSNUMUKESA-N,"InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,18,21-24H,5,7,9-10,12-16H2,1-4,6H3/t18-,21+,22+,23+,24-,25+/m0/s1",C=C1CC[C@@H]2C(C)=CC[C@H]3[C@@H]([C@@H](C)CCC=C(C)C)CC[C@]3(C)C[C@H]12,C25H40,,340.31300128,LEKZSODPLNANJP,Terpenoids,Sesterterpenoids,Ophiobolane sesterterpenoids,Aspergillus clavatus,550765.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Aspergillus'],['Aspergillus clavatus'],1,3,3.373405158519745
6511,883,487,Polyketides,Aromatic polyketides,Catechols with side chains,0.39922288,ISDB,AAKAGTMRUVKJKR-HJWRWDBZSA-N,"InChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21-24(20-22)26-2/h8-9,19-21,25H,3-7,10-18H2,1-2H3/b9-8-",CCCCCC/C=C\CCCCCCCCCc1cc(O)cc(OC)c1,C24H40O2,,360.30283052,AAKAGTMRUVKJKR,Polyketides,Aromatic polyketides,Catechols with side chains,Iris sibirica,43087.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Iridaceae'],['Irideae'],['Iris'],['Iris sibirica'],4,3,7.096891522407532
6512,883,487,Polyketides,Aromatic polyketides,Catechols with side chains,0.39922288,ISDB,AAKAGTMRUVKJKR-HJWRWDBZSA-N,"InChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21-24(20-22)26-2/h8-9,19-21,25H,3-7,10-18H2,1-2H3/b9-8-",CCCCCC/C=C\CCCCCCCCCc1cc(O)cc(OC)c1,C24H40O2,,360.30283052,AAKAGTMRUVKJKR,Polyketides,Aromatic polyketides,Catechols with side chains,Iris pseudacorus,43059.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Iridaceae'],['Irideae'],['Iris'],['Iris pseudacorus'],4,3,7.096891522407532
6513,883,487,Polyketides,Aromatic polyketides,Catechols with side chains,0.39922288,ISDB,AAKAGTMRUVKJKR-HJWRWDBZSA-N,"InChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21-24(20-22)26-2/h8-9,19-21,25H,3-7,10-18H2,1-2H3/b9-8-",CCCCCC/C=C\CCCCCCCCCc1cc(O)cc(OC)c1,C24H40O2,,360.30283052,AAKAGTMRUVKJKR,Polyketides,Aromatic polyketides,Catechols with side chains,Iris missouriensis,74513.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Iridaceae'],['Irideae'],['Iris'],['Iris missouriensis'],4,3,7.096891522407532
6514,883,487,Polyketides,Aromatic polyketides,Catechols with side chains,0.39922288,ISDB,AAKAGTMRUVKJKR-HJWRWDBZSA-N,"InChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21-24(20-22)26-2/h8-9,19-21,25H,3-7,10-18H2,1-2H3/b9-8-",CCCCCC/C=C\CCCCCCCCCc1cc(O)cc(OC)c1,C24H40O2,,360.30283052,AAKAGTMRUVKJKR,Polyketides,Aromatic polyketides,Catechols with side chains,Iris pallasii,43081.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Iridaceae'],['Irideae'],['Iris'],['Iris pallasii'],4,3,7.096891522407532
6515,882,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.31023878,ISDB,HYBKZIMAEUOFDE-UHFFFAOYSA-N,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-5,7-9H,2-3,6H2,1H3",CCCC=C1OC(=O)C2=CC=CCC12,C12H14O2,,190.099379688,HYBKZIMAEUOFDE,Polyketides,Cyclic polyketides,Phthalide derivatives,Angelica gigas,941676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica gigas'],4,0,5.240955114364624
6516,879,19,Fatty acids,Sphingolipids,Sphingoid bases,0.50358534,ISDB,JORHOTWJPJBGOM-LJIGWXMPSA-N,"InChI=1S/C17H29NO2/c1-11(2)14-7-6-13(4)17(9-8-12(3)10-17)15(14)18-16(19)20-5/h10-11,13-15H,6-9H2,1-5H3,(H,18,19)/t13-,14-,15+,17+/m0/s1",COC(=O)N[C@@H]1[C@H](C(C)C)CC[C@H](C)[C@@]12C=C(C)CC2,C17H29NO2,,279.219829168,JORHOTWJPJBGOM,Terpenoids,Sesquiterpenoids,Spiroaxane sesquiterpenoids,Geodia exigua,2840371.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Tetractinellida'],['Geodiidae'],['Unknown'],['Geodia'],['Geodia exigua'],2,0,4.014341354370117
6517,876,-1,,,,0.56477463,ISDB,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.259098529815674
6518,874,204,Fatty acids,Fatty amides,Primary amides,0.3800485,ISDB,ZMLQVXILYPDTDA-UHFFFAOYSA-N,"InChI=1S/C15H31NO/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H2,16,17)",CC(C)CCCCCCCCCCCC(N)=O,C15H31NO,,241.240564612,ZMLQVXILYPDTDA,Fatty acids,Fatty amides,Primary amides,Bacillus pumilus,37567.0,['Bacteria'],['Unknown'],['Firmicutes'],['Bacilli'],['Bacillales'],['Bacillaceae'],['Unknown'],['Bacillus'],['Bacillus pumilus'],0,3,3.0201940536499023
6519,873,55,Amino acids and Peptides,Small peptides,Dipeptides,0.6676112,ISDB,VVLXCWVSSLFQDS-QWRGUYRKSA-N,"InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1",N[C@@H](CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O,C14H18N2O6,,310.11648629599995,VVLXCWVSSLFQDS,Amino acids and Peptides,Small peptides,Dipeptides,Psophocarpus tetragonolobus,116244.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Psophocarpus'],['Psophocarpus tetragonolobus'],4,3,8.17044472694397
6520,871,261,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,LABSPYBHMPDTEL-WSWWMNSNSA-N,"InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1",O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H23O14P,pos_1_1proton1methanol,422.082542046,LABSPYBHMPDTEL,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6521,871,261,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,LABSPYBHMPDTEL-WSWWMNSNSA-N,"InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1",O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H23O14P,pos_1_1proton1methanol,422.082542046,LABSPYBHMPDTEL,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6522,870,355,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_2MFe,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
6523,870,355,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_2MFe,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
6524,870,355,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6525,870,355,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6526,870,355,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_2MFe,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
6527,870,355,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_2MFe,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
6528,870,355,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
6529,870,355,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6530,870,355,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
6531,870,355,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
6532,870,355,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6533,870,355,Amino acids and Peptides,Small peptides,Megastigmanes,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_2MFe,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
6534,869,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.70427513,ISDB,,,,,,,DLZMKPZOEYKXHQ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.8171005249023438
6535,867,21,Terpenoids,Apocarotenoids,Megastigmanes,0.5048657,ISDB,CBQXHTWJSZXYSK-DVIJZSFDSA-N,"InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5+,12-7+",C/C=C/C=C1\C(C)=CC(=O)CC1(C)C,C13H18O,,190.135765196,CBQXHTWJSZXYSK,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,2,7.019462823867798
6536,862,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.0,MS1_match,QBHBHOSRLDPIHG-UHFFFAOYSA-N,"InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)",O=C(O)Cc1ccc(O)c([N+](=O)[O-])c1,C8H7NO5,pos_2_2proton3acetonitrile,197.032422324,QBHBHOSRLDPIHG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
6537,861,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_2MCa,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6538,861,-1,,,,0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_2MCa,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6539,854,371,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.82839704,ISDB,,,,,,,CEMNHCRICAGQBY,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.3135881423950195
6540,853,16,Alkaloids,Ornithine alkaloids,Polyamines,0.0,MS1_match,CABXGBMKSVRWOG-LURJTMIESA-N,"InChI=1S/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",CC(C)NC(=O)CC[C@H](N)C(=O)O,C8H16N2O3,pos_1_1proton1methanol,188.116092372,CABXGBMKSVRWOG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0
6541,850,-1,,,,0.0,MS1_match,CWRWJDAEKWYUJT-UINBKICFSA-N,"InChI=1S/C43H68O11/c1-3-5-7-8-9-10-11-12-13-14-15-18-23-27-39(47)53-34(32-52-43-42(50)41(49)40(48)37(30-44)54-43)31-51-38(46)26-22-19-16-17-21-24-33-28-29-36(45)35(33)25-20-6-4-2/h5-7,9-10,12-13,20,28-29,33-35,37,40-44,48-50H,3-4,8,11,14-19,21-27,30-32H2,1-2H3/b7-5-,10-9-,13-12-,20-6-/t33-,34-,35-,37+,40-,41-,42+,43+/m0/s1",CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](COC(=O)CCCCCCC[C@H]1C=CC(=O)[C@H]1C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C43H68O11,pos_1_1sodium,760.476162996,CWRWJDAEKWYUJT,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6542,850,-1,,,,0.0,MS1_match,IFNPENGUFFXCFH-YWEXZDOQSA-N,"InChI=1S/C43H68O11/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-26-38(46)51-31-34(32-52-43-42(50)41(49)40(48)37(30-44)54-43)53-39(47)27-23-19-21-24-33-28-29-36(45)35(33)25-20-6-4-2/h5-7,9-10,12-13,20,28-29,33-35,37,40-44,48-50H,3-4,8,11,14-19,21-27,30-32H2,1-2H3/b7-5-,10-9-,13-12-,20-6-/t33-,34-,35+,37-,40+,41+,42-,43-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC[C@@H]1C=CC(=O)[C@H]1C/C=C\CC,C43H68O11,pos_1_1sodium,760.476162996,IFNPENGUFFXCFH,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6543,848,163,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_1_1proton1ammonium,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
6544,848,163,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_1_1proton1ammonium,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
6545,848,163,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,SECPZKHBENQXJG-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)",CCCCCCC=CCCCCCCCC(=O)O,C16H30O2,pos_1_1proton1ammonium,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
6546,848,163,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,NJTVGRDDFBKQLU-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h8-9H,2-7,10-15H2,1H3,(H,17,18)",CCCCCCCC=CCCCCCCC(=O)O,C16H30O2,pos_1_1proton1ammonium,254.2245802,NJTVGRDDFBKQLU,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6547,848,163,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,YWWVWXASSLXJHU-WAYWQWQTSA-N,"InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-",CCCC/C=C\CCCCCCCC(=O)O,C14H26O2,pos_1_1proton1ethylamine,226.193280072,YWWVWXASSLXJHU,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5
6548,848,163,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,0.0,MS1_match,YWWVWXASSLXJHU-WAYWQWQTSA-N,"InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-",CCCC/C=C\CCCCCCCC(=O)O,C14H26O2,pos_1_1proton1ethylamine,226.193280072,YWWVWXASSLXJHU,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
6549,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
6550,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,BTNMPGBKDVTSJY-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)",O=C(O)C(=O)Cc1ccccc1,C9H8O3,pos_1_1proton1methanol,164.047344116,BTNMPGBKDVTSJY,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6551,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KKSDGJDHHZEWEP-SNAWJCMRSA-N,"InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+",O=C(O)/C=C/c1cccc(O)c1,C9H8O3,pos_1_1proton1methanol,164.047344116,KKSDGJDHHZEWEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
6552,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccccc1O,C9H8O3,pos_1_1proton1methanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6553,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1methanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6554,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1methanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
6555,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,PMOWTIHVNWZYFI-AATRIKPKSA-N,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",O=C(O)/C=C/c1ccccc1O,C9H8O3,pos_1_1proton1methanol,164.047344116,PMOWTIHVNWZYFI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6556,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NPNAJGCZQBQWQZ-NSCUHMNNSA-N,"InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+",COc1cc(/C=C/CO)cc(O)c1O,C10H12O4,pos_1_1proton,196.073558864,NPNAJGCZQBQWQZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6557,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5
6558,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
6559,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
6560,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
6561,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)",O=C(O)C=Cc1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6562,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6563,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6564,846,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NGSWKAQJJWESNS-ZZXKWVIFSA-N,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",O=C(O)/C=C/c1ccc(O)cc1,C9H8O3,pos_1_1proton1methanol,164.047344116,NGSWKAQJJWESNS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
6565,844,-1,,,,0.0,MS1_match,FNZLKVNUWIIPSJ-UHNVWZDZSA-N,"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1",O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O,C5H11O8P,pos_1_1proton1methanol,230.019153942,FNZLKVNUWIIPSJ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6566,843,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_1_1sodium1acetonitrile,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
6567,843,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_1_1sodium1acetonitrile,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
6568,843,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_1_1sodium1acetonitrile,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
6569,843,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_1_1sodium1acetonitrile,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
6570,842,589,Amino acids and Peptides,Small peptides,Tripeptides,0.0,MS1_match,MJOJSHOTYWABPR-WIRXVTQYSA-N,"InChI=1S/C31H31N5O4/c32-24(14-19-8-2-1-3-9-19)29(37)35-27(15-20-17-33-25-12-6-4-10-22(20)25)30(38)36-28(31(39)40)16-21-18-34-26-13-7-5-11-23(21)26/h1-13,17-18,24,27-28,33-34H,14-16,32H2,(H,35,37)(H,36,38)(H,39,40)/t24-,27-,28-/m0/s1",N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C31H31N5O4,pos_1_1proton1dmso,537.237604472,MJOJSHOTYWABPR,Amino acids and Peptides,Small peptides,Tripeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6571,841,72,Fatty acids,Fatty esters,Wax monoesters,0.7127631,ISDB,UTUVIKZNQWNGIM-UHFFFAOYSA-N,"InChI=1S/C11H14O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3",CCOC(=O)C(C)c1ccccc1,C11H14O2,,178.099379688,UTUVIKZNQWNGIM,Fatty acids,Fatty esters,Wax monoesters,Artemisia ammaniana,115029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia dracunculus'],4,3,8.351052284240723
6572,841,72,Fatty acids,Fatty esters,Wax monoesters,0.7127631,ISDB,UTUVIKZNQWNGIM-UHFFFAOYSA-N,"InChI=1S/C11H14O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3",CCOC(=O)C(C)c1ccccc1,C11H14O2,,178.099379688,UTUVIKZNQWNGIM,Fatty acids,Fatty esters,Wax monoesters,Artemisia sericea,297229.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Artemisia'],['Artemisia sericea'],4,3,8.351052284240723
6573,839,-1,,,,0.5311309,ISDB,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,8.124523639678955
6574,839,-1,,,,0.5311309,ISDB,GEWDNTWNSAZUDX-WQMVXFAESA-N,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC,C13H20O3,,224.1412445,GEWDNTWNSAZUDX,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.124523639678955
6575,838,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,IKJHTJHAKMULPY-VQTJNVASSA-N,"InChI=1S/C20H24O8/c1-26-17-10-13(3-5-15(17)24)20(25)19(11-22)28-16-6-4-12(9-18(16)27-2)14(23)7-8-21/h3-6,9-10,19-22,24-25H,7-8,11H2,1-2H3/t19-,20+/m0/s1",COc1cc([C@@H](O)[C@H](CO)Oc2ccc(C(=O)CCO)cc2OC)ccc1O,C20H24O8,pos_2MFe,392.147117728,IKJHTJHAKMULPY,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5
6576,835,274,Fatty acids,Eicosanoids,Isoprostanes,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1proton1ammonium,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6577,834,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NKISQZKBGVJCKA-URWSZGRFSA-N,"InChI=1S/C17H20O9/c1-22-11-7-10(8-12(23-2)16(11)20)5-6-14(18)26-13(17(21)25-4)9-15(19)24-3/h5-8,13,20H,9H2,1-4H3/b6-5+/t13-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)OC,C17H20O9,pos_1_1proton,368.11073222,NKISQZKBGVJCKA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6578,834,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QMPHZIPNNJOWQI-UHFFFAOYSA-N,"InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)",O=C(C=Cc1ccc(O)c(O)c1)OC1CC(C(=O)O)=CC(O)C1O,C16H16O8,pos_1_1proton1methanol,336.084517472,QMPHZIPNNJOWQI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6579,834,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QMPHZIPNNJOWQI-UHFFFAOYSA-N,"InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)",O=C(C=Cc1ccc(O)c(O)c1)OC1CC(C(=O)O)=CC(O)C1O,C16H16O8,pos_1_1proton1methanol,336.084517472,QMPHZIPNNJOWQI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6580,833,21,Terpenoids,Apocarotenoids,Megastigmanes,0.37325317,ISDB,UWWCASOGCPOGJP-BQYQJAHWSA-N,"InChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8H,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)C=CCC1(C)C,C13H18O,,190.135765196,UWWCASOGCPOGJP,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,2,6.4930126667022705
6581,832,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.4769674,ISDB,DZLOUWYGNATKKZ-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)",CCOc1ccc(C=CC(=O)O)cc1,C11H12O3,,192.078644244,DZLOUWYGNATKKZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Cnidoscolus texanus,3914603.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Euphorbiaceae'],['Manihoteae'],['Cnidoscolus'],['Cnidoscolus texanus'],4,0,5.907869577407837
6582,829,-1,,,,0.70858544,ISDB,SDJMNNDDHQWWJH-UXCAXZQLSA-N,"InChI=1S/C18H26O3/c1-16-6-5-14(20)8-12(16)4-7-17-9-13(2-3-15(16)17)18(21,10-17)11-19/h5-6,12-13,15,19,21H,2-4,7-11H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1",C[C@@]12C=CC(=O)C[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3,C18H26O3,,290.188194692,SDJMNNDDHQWWJH,Terpenoids,Diterpenoids,Norkaurane diterpenoids,Diplospora dubia,729058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Coffeeae'],['Diplospora'],['Diplospora dubia'],4,0,6.834341764450073
6583,828,19,Fatty acids,Sphingolipids,Sphingoid bases,0.6853212,ISDB,PESDJELQYIQZBG-RMQQFATJSA-N,"InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20(22)21(23)24-19/h9-10,19-20,22H,2-8,11-18H2,1H3/b10-9+/t19-,20-/m1/s1",CCCCCCCC/C=C/CCCCCCC[C@@H]1C[C@@H](O)C(=O)O1,C21H38O3,,338.282095076,PESDJELQYIQZBG,Polyketides,,,Garcinia mannii,155007.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Clusiaceae'],['Garcinieae'],['Garcinia'],['Garcinia mannii'],4,0,6.7412848472595215
6584,822,463,Fatty acids,Fatty esters,Fatty acyl carnitines,0.97682166,ISDB,SVJLJQBGUITFLI-UHFFFAOYSA-N,"InChI=1S/C27H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h25H,5-24H2,1-4H3",CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,C27H53NO4,,455.397459176,SVJLJQBGUITFLI,Fatty acids,Fatty esters,Fatty acyl carnitines,Bos taurus,490099.0,['Eukaryota'],['Metazoa'],['Chordata'],['Mammalia'],['Artiodactyla'],['Bovidae'],['Unknown'],['Bos'],['Bos taurus'],2,3,7.407286643981934
6585,821,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6586,821,-1,,,,0.0,MS1_match,XTKVNQKOTKPCKM-UHFFFAOYSA-N,"InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)",COC(=O)CNC(=O)c1ccccc1,C10H11NO3,pos_1_1sodium,193.073893212,XTKVNQKOTKPCKM,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6587,821,-1,,,,0.0,MS1_match,IWYDHOAUDWTVEP-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",O=C(O)C(O)c1ccccc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,IWYDHOAUDWTVEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6588,821,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
6589,821,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6590,821,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6591,821,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
6592,821,-1,,,,0.0,MS1_match,LXJXRIRHZLFYRP-VKHMYHEASA-N,"InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1",O=C[C@H](O)COP(=O)(O)O,C3H7O6P,pos_1_1proton1ethylamine,169.998024574,LXJXRIRHZLFYRP,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6593,821,-1,,,,0.0,MS1_match,ILUJQPXNXACGAN-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccccc1C(=O)O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ILUJQPXNXACGAN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6594,821,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6595,821,-1,,,,0.0,MS1_match,CCVYRRGZDBSHFU-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,CCVYRRGZDBSHFU,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6596,821,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6597,821,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
6598,821,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6599,821,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
6600,821,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6601,821,-1,,,,0.0,MS1_match,GJXWDTUCERCKIX-UHFFFAOYSA-N,"InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)",O=CN(O)CCCP(=O)(O)O,C4H10NO5P,pos_1_1proton1methanol,183.02965905,GJXWDTUCERCKIX,Amino acids and Peptides,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6602,820,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1ethylamine,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6603,820,-1,,,,0.0,MS1_match,MDIUMSLCYIJBQC-YPKPFQOOSA-N,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-",CCCCCC(O)C(O)/C=C\C(O)CCCCCCCC(=O)O,C18H34O5,pos_1_1proton1ethylamine,330.240624188,MDIUMSLCYIJBQC,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6604,820,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1ethylamine,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6605,820,-1,,,,0.0,MS1_match,YFCZLXRIKFCQFU-IKGGRYGDSA-N,"InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/t15-,16+,17+/m1/s1",CCCCCC[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCC(=O)O,C18H34O5,pos_1_1proton1ethylamine,330.240624188,YFCZLXRIKFCQFU,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6606,814,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HXEACLLIILLPRG-RXMQYKEDSA-N,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1",O=C(O)[C@H]1CCCCN1,C6H11NO2,pos_1_1proton1ammonium,129.078978592,HXEACLLIILLPRG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5
6607,808,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6608,808,-1,,,,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1ammonium,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6609,808,-1,,,,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1ammonium,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
6610,808,-1,,,,0.0,MS1_match,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,C20H32O2,pos_1_1proton1ammonium,304.240230264,YZXBAPSDXZZRGB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
6611,808,-1,,,,0.0,MS1_match,LIMXJCIGROLRED-ORZBULNSSA-N,"InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5-6,9H,1,7H2,2-4H3/b8-6+/t9-/m0/s1",C=C/C(C)=C/C[C@@H]1OC1(C)C,C10H16O,pos_2MHNH3,152.120115132,LIMXJCIGROLRED,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
6612,808,-1,,,,0.0,MS1_match,OAYBZGPDRAMDNF-UHFFFAOYSA-N,"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h5,7-8H,4,6H2,1-3H3",CC1CC=C(C(C)C)C(=O)C1,C10H16O,pos_2MHNH3,152.120115132,OAYBZGPDRAMDNF,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
6613,808,-1,,,,0.0,MS1_match,NZGWDASTMWDZIW-UHFFFAOYSA-N,"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3",CC(C)=C1CCC(C)CC1=O,C10H16O,pos_2MHNH3,152.120115132,NZGWDASTMWDZIW,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
6614,808,-1,,,,0.0,MS1_match,JBYXPOFIGCOSSB-XBLVEGMJSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+",CCCCCC/C=C/C=C/CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,JBYXPOFIGCOSSB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6615,808,-1,,,,0.0,MS1_match,ADHNUPOJJCKWRT-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)",CCCCCCCCCCCCCC=CC=CC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,ADHNUPOJJCKWRT,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6616,808,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
6617,808,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6618,808,-1,,,,0.0,MS1_match,RXBQNMWIQKOSCS-RKDXNWHRSA-N,"InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m1/s1",CC1(C)[C@@H]2CC=C(CO)[C@H]1C2,C10H16O,pos_2MHNH3,152.120115132,RXBQNMWIQKOSCS,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6619,808,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
6620,808,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
6621,808,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
6622,808,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
6623,808,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6624,808,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6625,808,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-IXWMQOLASA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+",CCCCC/C=C\C/C=C/CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
6626,808,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
6627,808,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_1_1proton1acetonitrile,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6628,808,-1,,,,0.0,MS1_match,WONIGEXYPVIKFS-VGMNWLOBSA-N,"InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9+/m1/s1",CC1=C[C@H](O)[C@@H]2C[C@H]1C2(C)C,C10H16O,pos_2MHNH3,152.120115132,WONIGEXYPVIKFS,Terpenoids,Monoterpenoids,Pinane monoterpenoids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,0,6.0
6629,807,639,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,SXFSQZDSUWACKX-UHFFFAOYSA-N,"InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)",CSCCC(=O)C(=O)O,C5H8O3S,pos_1_1proton1methanol,148.019415116,SXFSQZDSUWACKX,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6630,806,-1,,,,0.65451086,ISDB,UQTDTFGCPOVWBK-CSXWMVMESA-N,"InChI=1S/C22H30O3/c1-18(2)15-12-16(23)20(4)14(19(15,3)10-7-17(24)25-18)6-11-21-8-5-9-22(20,21)13-21/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3/t14-,15+,19-,20+,21-,22-/m1/s1",CC1(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@]45CCC[C@@]4(C5)[C@]3(C)C(=O)C[C@@H]12,C22H30O3,,342.21949482,UQTDTFGCPOVWBK,Terpenoids,Triterpenoids,Cycloapotirucallane triterpenoids,Simarouba amara,452697.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Simaroubaceae'],['Unknown'],['Simarouba'],['Simarouba amara'],4,0,6.618043422698975
6631,804,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.32150704,ISDB,LBRCSWZZLJVBKB-NSCUHMNNSA-N,"InChI=1S/C10H10O3/c1-13-10-5-4-8(3-2-6-11)7-9(10)12/h2-7,12H,1H3/b3-2+",COc1ccc(/C=C/C=O)cc1O,C10H10O3,,178.06299418,LBRCSWZZLJVBKB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Tarenna attenuata,3878828.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Pavetteae'],['Tarenna'],['Tarenna attenuata'],4,0,5.286028146743774
6632,804,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.32150704,ISDB,LBRCSWZZLJVBKB-NSCUHMNNSA-N,"InChI=1S/C10H10O3/c1-13-10-5-4-8(3-2-6-11)7-9(10)12/h2-7,12H,1H3/b3-2+",COc1ccc(/C=C/C=O)cc1O,C10H10O3,,178.06299418,LBRCSWZZLJVBKB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Tamarix senegalensis,6040290.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Tamaricaceae'],['Unknown'],['Tamarix'],['Tamarix senegalensis'],4,0,5.286028146743774
6633,804,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.32150704,ISDB,LBRCSWZZLJVBKB-NSCUHMNNSA-N,"InChI=1S/C10H10O3/c1-13-10-5-4-8(3-2-6-11)7-9(10)12/h2-7,12H,1H3/b3-2+",COc1ccc(/C=C/C=O)cc1O,C10H10O3,,178.06299418,LBRCSWZZLJVBKB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Tamarix nilotica,142304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Tamaricaceae'],['Unknown'],['Tamarix'],['Tamarix nilotica'],4,0,5.286028146743774
6634,804,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.32150704,ISDB,LBRCSWZZLJVBKB-NSCUHMNNSA-N,"InChI=1S/C10H10O3/c1-13-10-5-4-8(3-2-6-11)7-9(10)12/h2-7,12H,1H3/b3-2+",COc1ccc(/C=C/C=O)cc1O,C10H10O3,,178.06299418,LBRCSWZZLJVBKB,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Flemingia paniculata,3922035.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Flemingia'],['Flemingia paniculata'],4,0,5.286028146743774
6635,803,206,Fatty acids,Steroids,Estrane steroids,0.40456343,ISDB,NPAGDVCDWIYMMC-IZPLOLCNSA-N,"InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1",C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,C18H26O2,,274.193280072,NPAGDVCDWIYMMC,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.118253707885742
6636,802,-1,,,,0.0,MS1_match,BIRSGZKFKXLSJQ-SQOUGZDYSA-N,"InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1",O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,C6H13O10P,pos_1_1proton1isopropanol,276.024633246,BIRSGZKFKXLSJQ,Carbohydrates,Saccharides,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6637,801,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAOWNCQODCNURD-UHFFFAOYSA-N,"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)",O=S(=O)(O)O,H2O4S,pos_1_1proton1ethylamine,97.967379544,QAOWNCQODCNURD,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
6638,800,-1,,,,0.81550455,ISDB,QFIHQWXKTUONPL-UHFFFAOYSA-N,"InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H2,19,20)",CCCCCCCCCCCCCC=CC=CC(N)=O,C18H33NO,,279.256214676,QFIHQWXKTUONPL,,,,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,4.262018203735352
6639,799,-1,,,,0.0,MS1_match,UALGHTIGMLJXKF-KRWDZBQOSA-N,"InChI=1S/C12H26N2OS2/c1-17(15)11-9-7-5-3-2-4-6-8-10-14-12(13)16/h2-11H2,1H3,(H3,13,14,16)/t17-/m0/s1",C[S@+]([O-])CCCCCCCCCCNC(=N)S,C12H26N2OS2,pos_1_1proton1methanol,278.148655452,UALGHTIGMLJXKF,,,,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,0,6.0
6640,797,-1,,,,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1sodium,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6641,794,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
6642,794,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,3,7.5
6643,794,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RIUMIKAUMHZQMP-POICJXBGSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m1/s1",C[C@H](C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
6644,794,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,RIUMIKAUMHZQMP-IQUVFKTMSA-N,"InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1",C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,RIUMIKAUMHZQMP,Terpenoids,Apocarotenoids,Megastigmanes,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,3,7.5
6645,794,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,SMBCGBWABYMHIN-DBCWZAFBSA-N,"InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1",C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H32O8,pos_1_1proton1ethylamine,388.209717984,SMBCGBWABYMHIN,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
6646,794,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
6647,794,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,YAYNNRVFBBEPHH-OVNIWKDCSA-N,"InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1",CC1=C(/C=C/[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C19H32O8,pos_1_1proton1ethylamine,388.20971798399984,YAYNNRVFBBEPHH,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,3,7.5
6648,794,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,BKOVCSFRZJRYIO-UHFFFAOYSA-N,"InChI=1S/C19H32O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-18,20-25H,7-8H2,1-4H3",CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1O,C19H32O8,pos_1_1proton1ethylamine,388.209717984,BKOVCSFRZJRYIO,Terpenoids,Apocarotenoids,Megastigmanes,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
6649,793,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.0,MS1_match,TWAIOPPFLZEXCO-UHFFFAOYSA-N,"InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)",CSCCCCCC(=O)C(=O)O,C8H14O3S,pos_2MH,190.066365308,TWAIOPPFLZEXCO,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
6650,791,118,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,KCSCTOANDBOIGV-PMLUYZPCSA-N,"InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30-/m0/s1",CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C,C30H52O2,pos_1_1proton1acetonitrile,444.396730904,KCSCTOANDBOIGV,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6651,790,19,Fatty acids,Sphingolipids,Sphingoid bases,0.5426016,ISDB,BKSKLPMHTCDKMA-YYIAUSFCSA-N,"InChI=1S/C17H33NO/c1-3-5-6-8-16-14(4-2)13-15(10-12-19)17-9-7-11-18(16)17/h14-17,19H,3-13H2,1-2H3/t14-,15+,16-,17-/m1/s1",CCCCC[C@@H]1[C@H](CC)C[C@H](CCO)[C@H]2CCCN12,C17H33NO,,267.256214676,BKSKLPMHTCDKMA,Alkaloids,Lysine alkaloids,Indolizidine alkaloids,Oophaga pumilio,891119.0,['Eukaryota'],['Metazoa'],['Chordata'],['Amphibia'],['Anura'],['Dendrobatidae'],['Unknown'],['Oophaga'],['Oophaga pumilio'],2,0,4.170406341552734
6652,789,46,Alkaloids,Fatty acyls,Hydrocarbons,0.38656107,ISDB,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.546244263648987
6653,789,46,Alkaloids,Fatty acyls,Hydrocarbons,0.38656107,ISDB,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,7.546244263648987
6654,786,21,Terpenoids,Apocarotenoids,Megastigmanes,0.51046973,ISDB,UWWCASOGCPOGJP-BQYQJAHWSA-N,"InChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8H,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)C=CCC1(C)C,C13H18O,,190.135765196,UWWCASOGCPOGJP,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,2,7.041878938674927
6655,785,13,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,0.0,MS1_match,RHUHJBWULDUHIW-UXXRCYHCSA-N,"InChI=1S/C15H22O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2/t11-,12-,13+,14-,15-/m1/s1",OCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H22O8,pos_1_1proton1ammonium,330.131467664,RHUHJBWULDUHIW,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6656,782,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FVMVDYHTVNKQIF-UHFFFAOYSA-N,"InChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3",COc1cc(C(O)C(CO)Oc2cc3oc(=O)ccc3cc2OC)ccc1O,C20H20O8,pos_2_2proton,388.1158176,FVMVDYHTVNKQIF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6657,782,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,ORHBXUUXSCNDEV-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H",O=c1ccc2ccc(O)cc2o1,C9H6O3,pos_1_1proton1methanol,162.031694052,ORHBXUUXSCNDEV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6658,780,-1,,,,0.0,MS1_match,SUHOQUVVVLNYQR-MRVPVSSYSA-N,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,C8H20NO6P,pos_2MHCH3CN,257.10282399,SUHOQUVVVLNYQR,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6659,775,19,Fatty acids,Sphingolipids,Sphingoid bases,0.7627145,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.55085802078247
6660,775,19,Fatty acids,Sphingolipids,Sphingoid bases,0.7627145,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.55085802078247
6661,775,19,Fatty acids,Sphingolipids,Sphingoid bases,0.7627145,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.55085802078247
6662,773,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.53561115,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,8.642444610595703
6663,773,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.53561115,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,1,8.642444610595703
6664,773,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.53561115,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,1,8.642444610595703
6665,773,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.53561115,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,1,8.642444610595703
6666,773,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.53561115,ISDB,PSQYTAPXSHCGMF-BQYQJAHWSA-N,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC(=O)/C=C/C1=C(C)CCCC1(C)C,C13H20O,,192.15141526,PSQYTAPXSHCGMF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,1,8.642444610595703
6667,772,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.2440736,ISDB,SYTYLPHCLSSCOJ-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3",COc1cc2oc(=O)ccc2cc1O,C10H8O4,,192.042258736,SYTYLPHCLSSCOJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.4762943983078
6668,771,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.79214823,ISDB,BOWVQLFMWHZBEF-KTKRTIGZSA-N,"InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)NCCO,C20H39NO2,,325.298079488,BOWVQLFMWHZBEF,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,8.668592929840088
6669,771,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.79214823,ISDB,BOWVQLFMWHZBEF-KTKRTIGZSA-N,"InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-",CCCCCCCC/C=C\CCCCCCCC(=O)NCCO,C20H39NO2,,325.298079488,BOWVQLFMWHZBEF,Fatty acids,Fatty amides,N-acyl ethanolamines (endocannabinoids),Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.668592929840088
6670,769,-1,,,,0.0,MS1_match,DZTHIGRZJZPRDV-UHFFFAOYSA-N,"InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)",CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,C13H14N2O3,pos_1_1proton1ethylamine,246.100442308,DZTHIGRZJZPRDV,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6671,767,528,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,QJGHVFYJIDLXEM-CQGBVQOQSA-N,"InChI=1S/C21H28O14/c22-6-11-14(26)16(28)18(30)20(33-11)32-7-12-15(27)17(29)19(31)21(34-12)35-13(25)4-2-8-1-3-9(23)10(24)5-8/h1-5,11-12,14-24,26-31H,6-7H2/b4-2+/t11-,12-,14-,15-,16+,17+,18-,19-,20-,21+/m1/s1",O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,C21H28O14,pos_3_3sodium,504.147905576,QJGHVFYJIDLXEM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6672,767,528,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NCWAFVQNRSHJMH-CQGBVQOQSA-N,"InChI=1S/C21H28O14/c22-6-11-14(26)16(28)18(30)20(33-11)32-10-3-1-8(5-9(10)24)2-4-13(25)35-21-19(31)17(29)15(27)12(7-23)34-21/h1-5,11-12,14-24,26-31H,6-7H2/b4-2+/t11-,12-,14-,15-,16+,17+,18-,19-,20-,21+/m1/s1",O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C21H28O14,pos_3_3sodium,504.147905576,NCWAFVQNRSHJMH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
6673,763,796,Amino acids and Peptides,Small peptides,Aminoacids,0.31224304,ISDB,NSGOABPZARPCFM-YUPRTTJUSA-N,"InChI=1S/C7H14N2O4S/c1-3(5(9)7(12)13)14-2-4(8)6(10)11/h3-5H,2,8-9H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5-/m0/s1",C[C@H](SC[C@H](N)C(=O)O)[C@H](N)C(=O)O,C7H14N2O4S,,222.067427928,NSGOABPZARPCFM,Amino acids and Peptides,Small peptides,Aminoacids,Clavulinopsis helvola,508973.0,['Eukaryota'],['Fungi'],['Basidiomycota'],['Agaricomycetes'],['Agaricales'],['Clavariaceae'],['Unknown'],['Clavulinopsis'],['Clavulinopsis helvola'],1,3,3.748972177505493
6674,759,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.84328353,ISDB,OIIJXQMSEYQDDI-UHFFFAOYSA-N,"InChI=1S/C13H18/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h7-8,10H,4-6H2,1-3H3",Cc1ccc(C)c2c1CCCC2C,C13H18,,174.140850576,OIIJXQMSEYQDDI,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,8.873134136199951
6675,758,142,Amino acids and Peptides,Small peptides,Oxo fatty acids,0.0,MS1_match,IEZWLIJBCDCGEU-UHFFFAOYSA-N,"InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)",CSCCCCCCCCC(=O)C(=O)O,C11H20O3S,pos_1_1proton1ammonium,232.1133155,IEZWLIJBCDCGEU,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6676,758,142,Amino acids and Peptides,Small peptides,Oxo fatty acids,0.0,MS1_match,QDZNKMGEHAHOTA-UHFFFAOYSA-N,"InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)",CSCCCCCCC(=O)C(=O)O,C9H16O3S,pos_1_1proton1ethylamine,204.082015372,QDZNKMGEHAHOTA,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6677,756,-1,,,,0.0,MS1_match,NJMGRJLQRLFQQX-HYXAFXHYSA-N,"InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-",CC(C)/C(=C/C(=O)O)C(=O)O,C7H10O4,pos_1_1sodium1acetonitrile,158.0579088,NJMGRJLQRLFQQX,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6678,752,381,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,UDMBCSSLTHHNCD-KQYNXXCUSA-N,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,C10H14N5O7P,pos_1_1proton,347.0630844179999,UDMBCSSLTHHNCD,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6679,752,381,Carbohydrates,Nucleosides,Purine nucleos(t)ides,0.0,MS1_match,UDMBCSSLTHHNCD-KQYNXXCUSA-N,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,C10H14N5O7P,pos_1_1proton,347.0630844179999,UDMBCSSLTHHNCD,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6680,751,-1,,,,0.5717391,ISDB,PAUIQDPAEDELMC-CKBMHYDUSA-N,"InChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10-,20-13+,21-11+/t23-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(/C)C=O)C(C)(C)C[C@H](O)C1,C25H34O2,,366.255880328,PAUIQDPAEDELMC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,6.286956310272217
6681,749,19,Fatty acids,Sphingolipids,Sphingoid bases,0.721866,ISDB,JYYFMIOPGOFNPK-AGRJPVHOSA-N,"InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC,C20H34O2,,306.255880328,JYYFMIOPGOFNPK,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.387464046478271
6682,748,721,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,WLOKFRZXOVZGIN-QMMMGPOBSA-N,"InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/t8-/m0/s1",CSCCC[C@](O)(CC(=O)O)C(=O)O,C8H14O5S,pos_2MH,222.056194548,WLOKFRZXOVZGIN,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6683,747,-1,,,,0.0,MS1_match,XGRYRNQISNOEGY-UHFFFAOYSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3",C[S+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1potassium,201.118735228,XGRYRNQISNOEGY,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6684,747,-1,,,,0.0,MS1_match,XGRYRNQISNOEGY-ZDUSSCGKSA-N,"InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3/t13-/m0/s1",C[S@+]([O-])CCCCCCCCC#N,C10H19NOS,pos_1_1potassium,201.118735228,XGRYRNQISNOEGY,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
6685,746,-1,,,,0.0,MS1_match,LVHBHZANLOWSRM-UHFFFAOYSA-N,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",C=C(CC(=O)O)C(=O)O,C5H6O4,pos_1_1proton,130.026608672,LVHBHZANLOWSRM,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6686,746,-1,,,,0.0,MS1_match,HNEGQIOMVPPMNR-NSCUHMNNSA-N,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+",C/C(=C\C(=O)O)C(=O)O,C5H6O4,pos_1_1proton,130.026608672,HNEGQIOMVPPMNR,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6687,745,18,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.0,MS1_match,DAMHTSCQIZTQEP-MNYNHIKTSA-N,"InChI=1S/C48H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)50-42-30-32-47-35-48(47)34-33-45(7)40(38(5)26-25-37(4)36(2)3)29-31-46(45,8)43(48)28-27-41(47)39(42)6/h10-11,13-14,16-17,36,38-43H,4,9,12,15,18-35H2,1-3,5-8H3/b11-10-,14-13-,17-16-/t38-,39+,40-,41+,42+,43+,45-,46+,47-,48+/m1/s1",C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C,C48H78O2,pos_1_minus1proton1calcium,686.6001817360001,DAMHTSCQIZTQEP,Terpenoids,Triterpenoids,Cycloartane triterpenoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6688,743,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,MTCFGRXMJLQNBG-REOHCLBHSA-N,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",N[C@@H](CO)C(=O)O,C3H7NO3,pos_1_1proton1acetonitrile,105.042593084,MTCFGRXMJLQNBG,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5
6689,742,26,Carbohydrates,Saccharides,Monosaccharides,0.2907073,ISDB,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,8.162829160690308
6690,742,26,Carbohydrates,Saccharides,Monosaccharides,0.2907073,ISDB,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Lepidium virginicum,872349.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium virginicum'],6,2,8.162829160690308
6691,742,26,Carbohydrates,Saccharides,Monosaccharides,0.2907073,ISDB,CZMRCDWAGMRECN-UGDNZRGBSA-N,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,C12H22O11,,342.116211524,CZMRCDWAGMRECN,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,8.162829160690308
6692,740,697,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,VJZBXAQGWLMYMS-HNNXBMFYSA-N,"InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1",O=C(O)CCCCCCCC[C@H](O)CCCCCCO,C16H32O4,pos_1_1proton1acetonitrile,288.230059504,VJZBXAQGWLMYMS,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6693,738,610,Shikimates and Phenylpropanoids,Saccharides,Disaccharides,0.0,MS1_match,GKHCBYYBLTXYEV-UJPOAAIJSA-N,"InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1",OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,C13H18O6,pos_2_1magnesium,270.110338296,GKHCBYYBLTXYEV,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
6694,737,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-LURJTMIESA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1",C[C@](O)(CCO)CC(=O)O,C6H12O4,pos_2MNa,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6695,737,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)",CC(O)(CCO)CC(=O)O,C6H12O4,pos_2MNa,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6696,737,-1,,,,0.0,MS1_match,JWFRNGYBHLBCMB-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3",CC(O)C(O)C(O)CC=O,C6H12O4,pos_2MNa,148.073558864,JWFRNGYBHLBCMB,Carbohydrates,Saccharides,Monosaccharides,Erysimum perofskianum,888138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum perofskianum'],6,0,6.0
6697,736,-1,,,,0.0,MS1_match,KLTJWWZVRSXPKD-SFHVURJKSA-N,"InChI=1S/C13H28N2OS2/c1-18(16)12-10-8-6-4-2-3-5-7-9-11-15-13(14)17/h2-12H2,1H3,(H3,14,15,17)/t18-/m0/s1",C[S@+]([O-])CCCCCCCCCCCNC(=N)S,C13H28N2OS2,pos_1_1proton1isopropanol,292.164305516,KLTJWWZVRSXPKD,,,,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,0,6.0
6698,735,-1,,,,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_1proton1ammonium,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6699,735,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1acetonitrile,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6700,735,-1,,,,0.0,MS1_match,QQHJDPROMQRDLA-UHFFFAOYSA-N,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",O=C(O)CCCCCCCCCCCCCCC(=O)O,C16H30O4,pos_1_1proton1acetonitrile,286.21440944,QQHJDPROMQRDLA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6701,734,-1,,,,0.0,MS1_match,BDJRBEYXGGNYIS-UHFFFAOYSA-N,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",O=C(O)CCCCCCCC(=O)O,C9H16O4,pos_2MHNH3,188.104858992,BDJRBEYXGGNYIS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6702,734,-1,,,,0.0,MS1_match,BDJRBEYXGGNYIS-UHFFFAOYSA-N,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",O=C(O)CCCCCCCC(=O)O,C9H16O4,pos_2MHNH3,188.104858992,BDJRBEYXGGNYIS,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6703,734,-1,,,,0.0,MS1_match,TVWOTZQAXZHSLO-UHFFFAOYSA-N,"InChI=1S/C9H16O4/c1-6(3-4-8(10)11)5-7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)",CC(CCC(=O)O)CC(C)C(=O)O,C9H16O4,pos_2MHNH3,188.104858992,TVWOTZQAXZHSLO,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6704,732,204,Fatty acids,Fatty amides,Primary amides,0.38720998,ISDB,ZMLQVXILYPDTDA-UHFFFAOYSA-N,"InChI=1S/C15H31NO/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H2,16,17)",CC(C)CCCCCCCCCCCC(N)=O,C15H31NO,,241.240564612,ZMLQVXILYPDTDA,Fatty acids,Fatty amides,Primary amides,Bacillus pumilus,37567.0,['Bacteria'],['Unknown'],['Firmicutes'],['Bacilli'],['Bacillales'],['Bacillaceae'],['Unknown'],['Bacillus'],['Bacillus pumilus'],0,3,3.0488399267196655
6705,727,566,Terpenoids,Sesquiterpenoids,Acyclic monoterpenoids,0.56532484,ISDB,YFRYWBKXJHBSNO-GXBUMDJISA-N,"InChI=1S/C15H24O2/c1-5-15(4,17)11-7-10-13(2)8-6-9-14(3)12-16/h5,9-10,12,17H,1,6-8,11H2,2-4H3/b13-10+,14-9+/t15-/m1/s1",C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)C=O,C15H24O2,,236.177630008,YFRYWBKXJHBSNO,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Arctotis aspera,701386.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Arctotideae'],['Arctotis'],['Arctotis aspera'],4,3,7.76129937171936
6706,721,396,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.48246914,ISDB,,,,,,,MZBGOCMCPKJJHA,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.9298765659332275
6707,718,465,Fatty acids,Sphingolipids,Neutral glycosphingolipids,0.2572269,ISDB,QSPMXWIFLDIBGD-DDSPGNMTSA-N,"InChI=1S/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-11-9-7-5-2/h26-27,29-31,35-41,43,45-50H,4-25,28,32-33H2,1-3H3,(H,44,51)/b30-27+,31-26+,34-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1",CCCCCCCCCCCCCC/C=C/[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC,C43H79NO9,,753.575483108,QSPMXWIFLDIBGD,Fatty acids,Sphingolipids,Neutral glycosphingolipids,Azadirachta indica,481682.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Meliaceae'],['Unknown'],['Azadirachta'],['Azadirachta indica'],4,3,6.528907656669617
6708,715,18,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.33473322,ISDB,YHGXYYIGHBPDMX-BUTFDPNWSA-N,"InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h12-13,15-16,18-19,27,30H,5-11,14,17,20-26H2,1-4H3/b13-12-,16-15-,19-18-/t27-/m1/s1",CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C28H52NO7P,,545.348139634,YHGXYYIGHBPDMX,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,3,3.8389328718185425
6709,714,-1,,,,0.8045227,ISDB,MGUTYWPZCZBAGE-JZDIRDTQSA-N,"InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h14,16,19-20,22-23,25,27,31,33,42H,6-13,15,17-18,21,24,26,28-30,32,34-41H2,1-5H3/b16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1",CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,C44H78NO8P,,779.546505086,MGUTYWPZCZBAGE,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,0,7.218090772628784
6710,714,-1,,,,0.8045227,ISDB,MGUTYWPZCZBAGE-JZDIRDTQSA-N,"InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h14,16,19-20,22-23,25,27,31,33,42H,6-13,15,17-18,21,24,26,28-30,32,34-41H2,1-5H3/b16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1",CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,C44H78NO8P,,779.546505086,MGUTYWPZCZBAGE,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,0,7.218090772628784
6711,713,-1,,,,0.0,MS1_match,NUZMLNQKLRRREC-SSZWKKLZSA-N,"InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1",COc1cc(C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O9,pos_1_1proton1dmso,358.1263822839999,NUZMLNQKLRRREC,Polyketides,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6712,709,185,Amino acids and Peptides,Fatty Acids and Conjugates,Hydroxy fatty acids,0.45472956,ISDB,FBFJELLIZHWAOM-UHFFFAOYSA-N,"InChI=1S/C9H21NS/c1-11-9-7-5-3-2-4-6-8-10/h2-10H2,1H3",CSCCCCCCCCN,C9H21NS,,175.139470672,FBFJELLIZHWAOM,Amino acids and Peptides,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.318918228149414
6713,707,886,Fatty acids,Small peptides,Aminoacids,0.0,MS1_match,ONIBWKKTOPOVIA-BYPYZUCNSA-N,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",O=C(O)[C@@H]1CCCN1,C5H9NO2,pos_1_1proton1ammonium,115.063328528,ONIBWKKTOPOVIA,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5
6714,705,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,WQEPLUUGTLDZJY-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",CCCCCCCCCCCCCCC(=O)O,C15H30O2,pos_2_2sodium,242.2245802,WQEPLUUGTLDZJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,2,7.0
6715,705,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,WQEPLUUGTLDZJY-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",CCCCCCCCCCCCCCC(=O)O,C15H30O2,pos_2_2sodium,242.2245802,WQEPLUUGTLDZJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0
6716,703,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,HYZRWYQBGNTGTK-UHFFFAOYSA-N,"InChI=1S/C13H14O5/c1-16-11-4-7(2-3-10(11)14)12-8-5-18-13(15)9(8)6-17-12/h2-4,8-9,12,14H,5-6H2,1H3",COc1cc(C2OCC3C(=O)OCC32)ccc1O,C13H14O5,pos_1_1proton2acetonitrile,250.084123548,HYZRWYQBGNTGTK,Shikimates and Phenylpropanoids,Lignans,Furofuranoid lignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5
6717,701,-1,,,,0.0,MS1_match,FFEARJCKVFRZRR-UHFFFAOYSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",CSCCC(N)C(=O)O,C5H11NO2S,pos_1_1proton1isopropanol,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6718,701,-1,,,,0.0,MS1_match,FFEARJCKVFRZRR-BYPYZUCNSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CSCC[C@H](N)C(=O)O,C5H11NO2S,pos_1_1proton1isopropanol,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6719,701,-1,,,,0.0,MS1_match,FFEARJCKVFRZRR-BYPYZUCNSA-N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CSCC[C@H](N)C(=O)O,C5H11NO2S,pos_1_1proton1isopropanol,149.051049592,FFEARJCKVFRZRR,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6720,701,-1,,,,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
6721,701,-1,,,,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6722,701,-1,,,,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6723,701,-1,,,,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6724,701,-1,,,,0.0,MS1_match,ROHFNLRQFUQHCH-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",CC(C)CC(N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6725,701,-1,,,,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
6726,701,-1,,,,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6727,701,-1,,,,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6728,701,-1,,,,0.0,MS1_match,LRQKBLKVPFOOQJ-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",CCCC[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,LRQKBLKVPFOOQJ,Fatty acids,Fatty Acids and Conjugates,Amino fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6729,701,-1,,,,0.0,MS1_match,SLXKOJJOQWFEFD-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",NCCCCCC(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,SLXKOJJOQWFEFD,Fatty acids,Fatty Acids and Conjugates,Amino fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6730,701,-1,,,,0.0,MS1_match,SLXKOJJOQWFEFD-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",NCCCCCC(=O)O,C6H13NO2,pos_1_1proton1dmso,131.094628656,SLXKOJJOQWFEFD,Fatty acids,Fatty Acids and Conjugates,Amino fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6731,700,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ethylamine,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6732,700,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ethylamine,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
6733,700,-1,,,,0.0,MS1_match,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,pos_1_1proton1ethylamine,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
6734,700,-1,,,,0.0,MS1_match,BULCNSNGNSSTBP-UHFFFAOYSA-N,"InChI=1S/C12H23NOS2/c1-16(14)11-9-7-5-3-2-4-6-8-10-13-12-15/h2-11H2,1H3",C[S+]([O-])CCCCCCCCCCN=C=S,C12H23NOS2,pos_1_1proton1ammonium,261.122106356,BULCNSNGNSSTBP,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
6735,700,-1,,,,0.0,MS1_match,UALGHTIGMLJXKF-KRWDZBQOSA-N,"InChI=1S/C12H26N2OS2/c1-17(15)11-9-7-5-3-2-4-6-8-10-14-12(13)16/h2-11H2,1H3,(H3,13,14,16)/t17-/m0/s1",C[S@+]([O-])CCCCCCCCCCNC(=N)S,C12H26N2OS2,pos_1_1proton,278.148655452,UALGHTIGMLJXKF,,,,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,0,6.0
6736,699,129,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,QRXRWDDFTQIZAV-UHFFFAOYSA-N,"InChI=1S/C11H23NO3S/c1-16(15)9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)",C[S+]([O-])CCCCCCCCC(N)C(=O)O,C11H23NO3S,pos_1_1proton1methanol,249.139864596,QRXRWDDFTQIZAV,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6737,695,150,Terpenoids,Steroids,Stigmastane steroids,0.0,MS1_match,BJZQJLWLEFGCBH-RXEQDNJCSA-N,"InChI=1S/C36H54O3/c1-6-26(25(3)23-39-34(38)27-10-8-7-9-11-27)13-12-24(2)31-16-17-32-30-15-14-28-22-29(37)18-20-35(28,4)33(30)19-21-36(31,32)5/h7-11,14,24-26,29-33,37H,6,12-13,15-23H2,1-5H3/t24-,25-,26-,29+,30+,31-,32+,33+,35+,36-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)COC(=O)c1ccccc1,C36H54O3,pos_1_1proton1isopropanol,534.407295588,BJZQJLWLEFGCBH,Terpenoids,Steroids,Stigmastane steroids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5
6738,694,-1,,,,0.0,MS1_match,GOZCEKPKECLKNO-RKQHYHRCSA-N,"InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1",CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H18O7,pos_1_1proton2acetonitrile,298.105252916,GOZCEKPKECLKNO,,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6739,694,-1,,,,0.0,MS1_match,RZRVFWGHJJZBJQ-XNISGKROSA-N,"InChI=1S/C16H17NO7/c1-22-17-7-9(10-4-2-3-5-11(10)17)6-15(20)14(19)24-13-12(18)8-23-16(13,15)21/h2-5,7,12-13,18,20-21H,6,8H2,1H3/t12-,13+,15+,16-/m0/s1",COn1cc(C[C@@]2(O)C(=O)O[C@@H]3[C@@H](O)CO[C@@]32O)c2ccccc21,C16H17NO7,pos_1_1proton1ethylamine,335.100501884,RZRVFWGHJJZBJQ,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0
6740,693,-1,,,,0.0,MS1_match,HULMNSIAKWANQO-PZXOABCJSA-N,"InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,22+,23-,24-,25+,26-,27+,28+,29+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,C29H42O10,pos_2MFe,550.2777975439998,HULMNSIAKWANQO,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,0,6.0
6741,693,-1,,,,0.0,MS1_match,HULMNSIAKWANQO-PZXOABCJSA-N,"InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,22+,23-,24-,25+,26-,27+,28+,29+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,C29H42O10,pos_2MFe,550.2777975439998,HULMNSIAKWANQO,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,0,6.0
6742,692,-1,,,,0.52061325,ISDB,PORPGKSIWVNTJC-XTEVQFBVSA-N,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-15H,2-7,16-17H2,1H3,(H,19,20)/b9-8?,11-10?,13-12?,15-14+",CCCCCCCC=CC=CC=C/C=C/CCC(=O)O,C18H28O2,,276.208930136,PORPGKSIWVNTJC,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Ixora chinensis,319890.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Ixoreae'],['Ixora'],['Ixora chinensis'],4,0,6.082453012466431
6743,688,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_2_2sodium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6744,688,-1,,,,0.0,MS1_match,VPAOSFFTKWUGAD-BGNCJLHMSA-N,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15-/m1/s1",O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1,C15H16O8,pos_2_2sodium,324.084517472,VPAOSFFTKWUGAD,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6745,688,-1,,,,0.0,MS1_match,FQPIJXGAKOKCQL-FUEXJSSKSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-14(19)23-12(8-13(17)18)15(20)22-2/h3-7,12,16H,8H2,1-2H3,(H,17,18)/b6-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(OC)c1,C15H16O8,pos_2_2sodium,324.084517472,FQPIJXGAKOKCQL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6746,688,-1,,,,0.0,MS1_match,CTGMCYNSUYQXFH-FVOPLDGLSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-13(17)23-12(15(19)20)8-14(18)22-2/h3-7,12,16H,8H2,1-2H3,(H,19,20)/b6-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)O,C15H16O8,pos_2_2sodium,324.084517472,CTGMCYNSUYQXFH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6747,687,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,JZDHUJAFXGNDSB-WHFBIAKZSA-N,"InChI=1S/C8H14N2O5/c1-4(8(14)15)10-7(13)5(9)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1",C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C8H14N2O5,pos_2MK,218.090271548,JZDHUJAFXGNDSB,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6748,686,468,Fatty acids,Fatty amides,N-acyl amines,0.66624355,ISDB,NRBKZOKUPJQKRF-UHFFFAOYSA-N,"InChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17-19(22)23-2/h3-17H2,1-2H3,(H,20,21)",CCCCCCCCCCCCCCCC(=O)NCC(=O)OC,C19H37NO3,,327.277344044,NRBKZOKUPJQKRF,Fatty acids,Fatty amides,N-acyl amines,Loktanella,154832.0,['Bacteria'],['Unknown'],['Proteobacteria'],['Alphaproteobacteria'],['Rhodobacterales'],['Rhodobacteraceae'],['Unknown'],['Loktanella'],['Unknown'],0,3,4.164974212646484
6749,685,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6750,685,-1,,,,0.0,MS1_match,RZPOXAOUEYNXNO-FBOCVPDYSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406792,RZPOXAOUEYNXNO,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6751,685,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6752,685,-1,,,,0.0,MS1_match,XTODSGVDHGMKSN-SIEIHWOKSA-N,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,XTODSGVDHGMKSN,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6753,685,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6754,685,-1,,,,0.0,MS1_match,BLQCWBCWZFDGBW-WQYRLUMKSA-N,"InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1",CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C,C19H30O8,pos_1_1proton1ethylamine,386.19406791999984,BLQCWBCWZFDGBW,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6755,685,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6756,685,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6757,685,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6758,685,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6759,685,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-MHXFFUGFSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6760,685,-1,,,,0.0,MS1_match,SWYRVCGNMNAFEK-PUVRWCMWSA-N,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C19H30O8,pos_1_1proton1ethylamine,386.19406792,SWYRVCGNMNAFEK,Terpenoids,Apocarotenoids,Megastigmanes,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
6761,683,38,Alkaloids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1proton1ammonium,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0
6762,681,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,ILRCGYURZSFMEG-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,C14H20O7,pos_1_1proton1ethylamine,300.12090298,ILRCGYURZSFMEG,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6763,681,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,OJDSCNUKKOKOQJ-RKQHYHRCSA-N,"InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C14H20O7,pos_1_1proton1ethylamine,300.12090298,OJDSCNUKKOKOQJ,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6764,680,555,Shikimates and Phenylpropanoids,Diterpenoids,Dibenzylbutane lignans,0.0,MS1_match,MXCOJKLBLFWFNI-VBFYFJBNSA-N,"InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14+,15+,18-,19-,20+/m0/s1",C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,MXCOJKLBLFWFNI,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
6765,680,555,Shikimates and Phenylpropanoids,Diterpenoids,Dibenzylbutane lignans,0.0,MS1_match,MXCOJKLBLFWFNI-VBFYFJBNSA-N,"InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14+,15+,18-,19-,20+/m0/s1",C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,MXCOJKLBLFWFNI,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
6766,680,555,Shikimates and Phenylpropanoids,Diterpenoids,Dibenzylbutane lignans,0.0,MS1_match,MXCOJKLBLFWFNI-VBFYFJBNSA-N,"InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14+,15+,18-,19-,20+/m0/s1",C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,MXCOJKLBLFWFNI,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,2,7.0
6767,680,555,Shikimates and Phenylpropanoids,Diterpenoids,Dibenzylbutane lignans,0.0,MS1_match,MXCOJKLBLFWFNI-VBFYFJBNSA-N,"InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14+,15+,18-,19-,20+/m0/s1",C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,MXCOJKLBLFWFNI,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
6768,680,555,Shikimates and Phenylpropanoids,Diterpenoids,Dibenzylbutane lignans,0.0,MS1_match,MXCOJKLBLFWFNI-VBFYFJBNSA-N,"InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14+,15+,18-,19-,20+/m0/s1",C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,MXCOJKLBLFWFNI,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
6769,680,555,Shikimates and Phenylpropanoids,Diterpenoids,Dibenzylbutane lignans,0.0,MS1_match,MXCOJKLBLFWFNI-VBFYFJBNSA-N,"InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14+,15+,18-,19-,20+/m0/s1",C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,MXCOJKLBLFWFNI,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,2,7.0
6770,680,555,Shikimates and Phenylpropanoids,Diterpenoids,Dibenzylbutane lignans,0.0,MS1_match,YDRPJJOHGMOAKP-OJJROGHBSA-N,"InChI=1S/C20H26O4/c1-10-5-19-6-11(10)3-4-13(19)20-8-12(21)7-18(2,14(22)9-20)16(20)15(19)17(23)24/h11-13,15-16,21H,1,3-9H2,2H3,(H,23,24)/t11-,12+,13-,15-,16-,18+,19+,20-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)(C[C@H](O)C1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,YDRPJJOHGMOAKP,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,2,7.0
6771,680,555,Shikimates and Phenylpropanoids,Diterpenoids,Dibenzylbutane lignans,0.0,MS1_match,YDRPJJOHGMOAKP-OJJROGHBSA-N,"InChI=1S/C20H26O4/c1-10-5-19-6-11(10)3-4-13(19)20-8-12(21)7-18(2,14(22)9-20)16(20)15(19)17(23)24/h11-13,15-16,21H,1,3-9H2,2H3,(H,23,24)/t11-,12+,13-,15-,16-,18+,19+,20-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)(C[C@H](O)C1)[C@H]2[C@@H]3C(=O)O,C20H26O4,pos_2MMg,330.183109312,YDRPJJOHGMOAKP,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,2,7.0
6772,677,-1,,,,0.34846288,ISDB,NDFADWAPDOEPLB-YQQAZPJKSA-N,"InChI=1S/C19H28O/c1-13(2)6-5-7-14(3)17-10-8-15(4)19-12-16(20)9-11-18(17)19/h6,9,11-12,14-15,17,20H,5,7-8,10H2,1-4H3/t14-,15-,17+/m0/s1",CC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)c2cc(O)ccc21,C19H28O,,272.214015516,NDFADWAPDOEPLB,Terpenoids,Diterpenoids,Serrulatane and Biflorane diterpenoids,Antillogorgia elisabethae,1079564.0,['Eukaryota'],['Metazoa'],['Cnidaria'],['Anthozoa'],['Alcyonacea'],['Gorgoniidae'],['Unknown'],['Antillogorgia'],['Antillogorgia elisabethae'],1,0,2.3938515186309814
6773,676,230,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JSDFYXMSUKTBCA-NCLBNDFESA-N,"InChI=1S/C16H20O8/c1-23-12(19)3-2-8-4-9(6-10(18)5-8)16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16?/m1/s1",COC(=O)/C=C/c1cc(O)cc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O8,pos_1_1proton1ammonium,340.1158176,JSDFYXMSUKTBCA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
6774,674,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.2830554,ISDB,GUAFOGOEJLSQBT-UHFFFAOYSA-N,"InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3",COc1cc2ccc(=O)oc2cc1OC,C11H10O4,,206.0579088,GUAFOGOEJLSQBT,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.632221579551697
6775,673,152,Fatty acids,Fatty acyls,Hydrocarbons,0.5872493,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea alba,1066131.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea alba'],4,2,7.348997116088867
6776,673,152,Fatty acids,Fatty acyls,Hydrocarbons,0.5872493,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea deusta,720460.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea deusta'],4,2,7.348997116088867
6777,673,152,Fatty acids,Fatty acyls,Hydrocarbons,0.5872493,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Psephellus dealbatus,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],4,2,7.348997116088867
6778,673,152,Fatty acids,Fatty acyls,Hydrocarbons,0.5872493,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea montana,539760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea montana'],4,2,7.348997116088867
6779,673,152,Fatty acids,Fatty acyls,Hydrocarbons,0.5872493,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea dealbata,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],4,2,7.348997116088867
6780,673,152,Fatty acids,Fatty acyls,Hydrocarbons,0.5872493,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea cineraria,887129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea cineraria'],4,2,7.348997116088867
6781,672,420,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.4960485,ISDB,GTZCVFVGUGFEME-UHFFFAOYSA-N,"InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)",O=C(O)C=C(CC(=O)O)C(=O)O,C6H6O6,,174.016437912,GTZCVFVGUGFEME,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.484194040298462
6782,669,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1methanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
6783,669,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,AAWZDTNXLSGCEK-LNVDRNJUSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1",O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,C7H12O6,pos_1_1proton1methanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6784,669,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1proton1methanol,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6785,666,-1,,,,0.0,MS1_match,MJGXIOUQXYXGLP-UHFFFAOYSA-N,"InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)",CSCCCCCCCC(=O)C(=O)O,C10H18O3S,pos_2MNa,218.097665436,MJGXIOUQXYXGLP,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6786,664,-1,,,,0.0,MS1_match,VYKGRASPXUUIKX-LGDVWLEWSA-N,"InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1",O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12,C21H27NO11,pos_1_1sodium,469.158410684,VYKGRASPXUUIKX,Amino acids and Peptides,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0
6787,660,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,HSHNITRMYYLLCV-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",Cc1cc(=O)oc2cc(O)ccc12,C10H8O3,pos_1_1proton,176.047344116,HSHNITRMYYLLCV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6788,660,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
6789,660,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COc1ccc2ccc(=O)oc2c1,C10H8O3,pos_1_1proton,176.047344116,LIIALPBMIOVAHH,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6790,658,433,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,CJNLSQRTIXIHGW-BNYRCUELSA-N,"InChI=1S/C27H46O6/c1-14(2)10-22(29)24(31)15(3)17-6-7-18-16-13-33-25(32)20-11-21(28)23(30)12-27(20,5)19(16)8-9-26(17,18)4/h14-24,28-31H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,26+,27+/m0/s1",CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C27H46O6,pos_1_1proton1ethylamine,466.329439192,CJNLSQRTIXIHGW,Terpenoids,Steroids,Ergostane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
6791,658,433,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,CJNLSQRTIXIHGW-BNYRCUELSA-N,"InChI=1S/C27H46O6/c1-14(2)10-22(29)24(31)15(3)17-6-7-18-16-13-33-25(32)20-11-21(28)23(30)12-27(20,5)19(16)8-9-26(17,18)4/h14-24,28-31H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,26+,27+/m0/s1",CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,C27H46O6,pos_1_1proton1ethylamine,466.329439192,CJNLSQRTIXIHGW,Terpenoids,Steroids,Ergostane steroids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
6792,657,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-LFHLZQBKSA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.1004445079999,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6793,657,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
6794,657,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
6795,657,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-LFHLZQBKSA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.1004445079999,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6796,657,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
6797,657,-1,,,,0.0,MS1_match,SJHVRBSHKTUXLG-MFIRQCQASA-N,"InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",CSCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H29NO9S3,pos_1_1sodium1acetonitrile,463.100444508,SJHVRBSHKTUXLG,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,0,6.0
6798,656,26,Carbohydrates,Saccharides,Monosaccharides,0.61170065,ISDB,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.446802616119385
6799,655,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,YRKLGWOHYXIKSF-UHFFFAOYSA-N,"InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)",O=C(O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C15H16N2O5,pos_2MH,304.105921612,YRKLGWOHYXIKSF,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6800,654,-1,,,,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_2MFe,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
6801,654,-1,,,,0.0,MS1_match,ZNDMLUUNNNHNKC-HZXDTFASSA-N,"InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C23H34O6,pos_2MFe,406.2355388079999,ZNDMLUUNNNHNKC,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
6802,654,-1,,,,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_2MFe,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
6803,654,-1,,,,0.0,MS1_match,HHMGMLUGGZMHCB-YOZMPFPMSA-N,"InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1",C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,C23H34O6,pos_2MFe,406.235538808,HHMGMLUGGZMHCB,Terpenoids,Steroids,Cardenolides,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0
6804,653,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.688763,ISDB,VEZIKIAGFYZTCI-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3",COC(=O)C=Cc1ccc(OC)cc1,C11H12O3,,192.078644244,VEZIKIAGFYZTCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Gmelina asiatica,3883027.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Unknown'],['Gmelina'],['Gmelina asiatica'],4,1,7.255052089691162
6805,653,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.688763,ISDB,VEZIKIAGFYZTCI-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3",COC(=O)C=Cc1ccc(OC)cc1,C11H12O3,,192.078644244,VEZIKIAGFYZTCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Piper philippinum,290828.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nudibaccatum'],4,1,7.255052089691162
6806,653,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.688763,ISDB,VEZIKIAGFYZTCI-YVMONPNESA-N,"InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3/b8-5-",COC(=O)/C=C\c1ccc(OC)cc1,C11H12O3,,192.078644244,VEZIKIAGFYZTCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Haplophyllum latifolium,762596.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Haplophyllum'],['Haplophyllum latifolium'],4,1,7.255052089691162
6807,653,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.688763,ISDB,VEZIKIAGFYZTCI-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3",COC(=O)C=Cc1ccc(OC)cc1,C11H12O3,,192.078644244,VEZIKIAGFYZTCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Scrophularia buergeriana,764427.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Scrophulariaceae'],['Scrophularieae'],['Scrophularia'],['Scrophularia buergeriana'],4,1,7.255052089691162
6808,653,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.688763,ISDB,VEZIKIAGFYZTCI-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3",COC(=O)C=Cc1ccc(OC)cc1,C11H12O3,,192.078644244,VEZIKIAGFYZTCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sideritis infernalis,218370.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Stachydeae'],['Sideritis'],['Sideritis infernalis'],4,1,7.255052089691162
6809,653,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.688763,ISDB,VEZIKIAGFYZTCI-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3",COC(=O)C=Cc1ccc(OC)cc1,C11H12O3,,192.078644244,VEZIKIAGFYZTCI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Philotheca obovalis,6126545.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Philotheca'],['Philotheca obovalis'],4,1,7.255052089691162
6810,652,435,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,LABSPYBHMPDTEL-WSWWMNSNSA-N,"InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1",O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H23O14P,pos_1_1proton1isopropanol,422.082542046,LABSPYBHMPDTEL,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6811,652,435,Carbohydrates,Saccharides,Disaccharides,0.0,MS1_match,LABSPYBHMPDTEL-WSWWMNSNSA-N,"InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1",O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C12H23O14P,pos_1_1proton1isopropanol,422.082542046,LABSPYBHMPDTEL,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6812,651,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
6813,651,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5
6814,651,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
6815,651,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ammonium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
6816,651,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
6817,651,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5
6818,651,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ammonium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
6819,651,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ammonium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
6820,650,-1,,,,0.0,MS1_match,WLJVNTCWHIRURA-UHFFFAOYSA-N,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",O=C(O)CCCCCC(=O)O,C7H12O4,pos_2MHNH3,160.073558864,WLJVNTCWHIRURA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6821,650,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-LURJTMIESA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1",C[C@](O)(CCO)CC(=O)O,C6H12O4,pos_2MHCH3CN,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6822,650,-1,,,,0.0,MS1_match,KJTLQQUUPVSXIM-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)",CC(O)(CCO)CC(=O)O,C6H12O4,pos_2MHCH3CN,148.073558864,KJTLQQUUPVSXIM,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6823,650,-1,,,,0.0,MS1_match,JWFRNGYBHLBCMB-UHFFFAOYSA-N,"InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3",CC(O)C(O)C(O)CC=O,C6H12O4,pos_2MHCH3CN,148.073558864,JWFRNGYBHLBCMB,Carbohydrates,Saccharides,Monosaccharides,Erysimum perofskianum,888138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum perofskianum'],6,0,6.0
6824,649,689,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,3,7.5
6825,649,689,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5
6826,649,689,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis amara,299720.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis amara'],6,3,7.5
6827,649,689,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,NDYMQXYDSVBNLL-MUYMLXPFSA-N,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H44O8,pos_1_1sodium,556.3036183679999,NDYMQXYDSVBNLL,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5
6828,648,-1,,,,0.21176049,ISDB,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.847041964530945
6829,648,-1,,,,0.21176049,ISDB,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.847041964530945
6830,648,-1,,,,0.21176049,ISDB,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.847041964530945
6831,647,-1,,,,0.0,MS1_match,RFMWHKQIFOKKGC-UHFFFAOYSA-N,"InChI=1S/C8H15NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-6,8H2,1H3",CSCCCCCCC#[N+][O-],C8H15NOS,pos_1_1proton1dmso,173.0874351,RFMWHKQIFOKKGC,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6832,647,-1,,,,0.0,MS1_match,MVGLREOVTAENKK-NSHDSACASA-N,"InChI=1S/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCCC#N,C8H15NOS,pos_1_1proton1dmso,173.0874351,MVGLREOVTAENKK,,,,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,0,6.0
6833,647,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
6834,647,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-UHFFFAOYSA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3",C[S+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0
6835,647,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0
6836,647,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0
6837,647,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Alyssum argenteum,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0
6838,647,-1,,,,0.0,MS1_match,IUUQPVQTAUKPPB-NSHDSACASA-N,"InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1",C[S@+]([O-])CCCCCN=C=S,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,IUUQPVQTAUKPPB,,,,Odontarrhena argentea,633672.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Odontarrhena'],['Odontarrhena argentea'],6,0,6.0
6839,647,-1,,,,0.0,MS1_match,WAIYDYWEOBJBFR-NTSWFWBYSA-N,"InChI=1S/C7H13NOS2/c1-9-6-5(11-2)3-4-8-7(6)10/h5-6H,3-4H2,1-2H3,(H,8,10)/t5-,6+/m0/s1",CO[C@H]1C(S)=NCC[C@@H]1SC,C7H13NOS2,pos_1_1proton1isopropanol,191.043856036,WAIYDYWEOBJBFR,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6840,644,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,RSTKLPZEZYGQPY-UHFFFAOYSA-N,"InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)",O=C(O)C(=O)Cc1c[nH]c2ccccc12,C11H9NO3,pos_1_1proton1acetonitrile,203.058243148,RSTKLPZEZYGQPY,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6841,643,52,Amino acids and Peptides,Small peptides,Aminoacids,0.4717553,ISDB,QRXRWDDFTQIZAV-UHFFFAOYSA-N,"InChI=1S/C11H23NO3S/c1-16(15)9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)",C[S+]([O-])CCCCCCCCC(N)C(=O)O,C11H23NO3S,,249.139864596,QRXRWDDFTQIZAV,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.38702118396759
6842,642,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1isopropanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
6843,642,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1isopropanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,1,6.5
6844,642,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",NCCc1ccc(O)cc1,C8H11NO,pos_1_1proton1isopropanol,137.084063972,DZGWFCGJZKJUFP,Alkaloids,Tyrosine alkaloids,Phenylethylamines,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,6.5
6845,641,-1,,,,0.0,MS1_match,YVOCTABTPCVYNG-UHFFFAOYSA-N,"InChI=1S/C12H18O4/c1-9(10(2)8-12(15)16)6-4-3-5-7-11(13)14/h1-8H2,(H,13,14)(H,15,16)",C=C(CCCCCC(=O)O)C(=C)CC(=O)O,C12H18O4,pos_1_1proton1ethylamine,226.120509056,YVOCTABTPCVYNG,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6846,641,-1,,,,0.0,MS1_match,RZGFUGXQKMEMOO-BSANDHCLSA-N,"InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1",O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO,C12H18O4,pos_1_1proton1ethylamine,226.120509056,RZGFUGXQKMEMOO,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6847,637,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.72565126,ISDB,,,,,,,YYQVCMMXPIJVHY,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.9026050567626953
6848,634,-1,,,,0.5391573,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum integrifoliolum,6125676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum integrifoliolum'],1,0,3.1566290855407715
6849,634,-1,,,,0.5391573,ISDB,GJDPGFHVEKFXEZ-SQIWNDBBSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O,C18H33NO2,,295.25112929600004,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum bungeanum,889918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum bungeanum'],1,0,3.1566290855407715
6850,634,-1,,,,0.5391573,ISDB,GJDPGFHVEKFXEZ-UHFFFAOYSA-N,"InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)",CCCCCCCCCC=CC=CC(=O)NCC(C)(C)O,C18H33NO2,,295.251129296,GJDPGFHVEKFXEZ,Fatty acids,Fatty amides,N-acyl amines,Zanthoxylum schinifolium,237365.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Zanthoxylum'],['Zanthoxylum schinifolium'],1,0,3.1566290855407715
6851,633,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.5491834,ISDB,CWNIQCOMWQROPA-RMPJHFDMSA-N,"InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16-/m1/s1",OC[C@H]1O[C@H](S/C(Cc2c[nH]c3ccccc23)=N\O)[C@H](O)[C@@H](O)[C@@H]1O,C16H20N2O6S,,368.10420736,CWNIQCOMWQROPA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,9.696733713150024
6852,627,-1,,,,0.0,MS1_match,FKUYMLZIRPABFK-UHFFFAOYSA-N,"InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3",CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O,C53H80O2,pos_2MCa,748.6158318,FKUYMLZIRPABFK,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6853,626,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_1_1proton,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6854,626,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,WWNNZCOKKKDOPX-UHFFFAOYSA-N,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",C[n+]1cccc(C(=O)[O-])c1,C7H7NO2,pos_1_1proton,137.047678464,WWNNZCOKKKDOPX,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
6855,621,19,Fatty acids,Sphingolipids,Sphingoid bases,0.7560208,ISDB,SNIUTNKNNXNVFA-UHFFFAOYSA-N,"InChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h16-19H,2-15H2,1H3,(H2,21,22)",CCCCCCCCCCCCCCCC=CC=CC(N)=O,C20H37NO,,307.287514804,SNIUTNKNNXNVFA,,,,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,0,4.024083137512207
6856,619,689,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.61933166,ISDB,SAHCQBPGXQFTRA-UHFFFAOYSA-N,"InChI=1S/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,20,22-28,30-34H,2-5,8,11-19H2,1H3,(H,35,36)",CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,C27H49O12P,,596.2961636379998,SAHCQBPGXQFTRA,Fatty acids,Glycerophospholipids,Glycerophosphoinositols,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,0,6.4773266315460205
6857,618,-1,,,,0.0,MS1_match,JVGVDSSUAVXRDY-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)",O=C(O)C(O)Cc1ccc(O)cc1,C9H10O4,pos_2MNa,182.0579088,JVGVDSSUAVXRDY,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6858,618,-1,,,,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_2MNa,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6859,618,-1,,,,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_2MNa,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6860,618,-1,,,,0.0,MS1_match,KCDXJAYRVLXPFO-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COc1cc(C=O)cc(OC)c1O,C9H10O4,pos_2MNa,182.0579088,KCDXJAYRVLXPFO,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
6861,618,-1,,,,0.0,MS1_match,DZAUWHJDUNRCTF-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",O=C(O)CCc1ccc(O)c(O)c1,C9H10O4,pos_2MNa,182.0579088,DZAUWHJDUNRCTF,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6862,618,-1,,,,0.0,MS1_match,MSLZLPCCEAMFSH-DUXPYHPUSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-4,6,10-11H,5H2,(H,12,13)/b4-2+",O=C(O)/C=C/C1C=CC(O)=C(O)C1,C9H10O4,pos_2MNa,182.0579088,MSLZLPCCEAMFSH,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6863,618,-1,,,,0.0,MS1_match,QNMANLUEFQNQCX-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,10-11H,5H2,1H3",COc1cc(C(=O)CO)ccc1O,C9H10O4,pos_2MNa,182.0579088,QNMANLUEFQNQCX,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
6864,618,-1,,,,0.0,MS1_match,UDFDXTXZIMXARD-IRXDYDNUSA-N,"InChI=1S/C18H20O8/c1-24-14-7-10(3-5-12(14)20)17(21)16(9-19)26-13-6-4-11(18(22)23)8-15(13)25-2/h3-8,16-17,19-21H,9H2,1-2H3,(H,22,23)/t16-,17-/m0/s1",COc1cc([C@H](O)[C@H](CO)Oc2ccc(C(=O)O)cc2OC)ccc1O,C18H20O8,pos_1_1sodium,364.1158175999999,UDFDXTXZIMXARD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
6865,617,667,Polyketides,Cyclic polyketides,Furans,0.0,MS1_match,YVBAUDVGOFCUSG-UHFFFAOYSA-N,"InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3",CCCCCc1ccco1,C9H14O,pos_2MH,138.104465068,YVBAUDVGOFCUSG,Polyketides,Cyclic polyketides,Furans,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,3,7.5
6866,615,-1,,,,0.0,MS1_match,WPIJGCCJUFCJAE-UHFFFAOYSA-N,"InChI=1S/C29H34O17/c1-40-11-6-13(33)18-15(7-11)42-25(10-3-4-12(32)14(5-10)41-2)26(21(18)36)45-29-27(23(38)20(35)17(9-31)44-29)46-28-24(39)22(37)19(34)16(8-30)43-28/h3-7,16-17,19-20,22-24,27-35,37-39H,8-9H2,1-2H3",COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(O)c(OC)c3)oc2c1,C29H34O17,pos_1_1proton1acetonitrile,654.179599628,WPIJGCCJUFCJAE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
6867,613,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,FVMVDYHTVNKQIF-UHFFFAOYSA-N,"InChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3",COc1cc(C(O)C(CO)Oc2cc3oc(=O)ccc3cc2OC)ccc1O,C20H20O8,pos_2_2proton,388.1158176,FVMVDYHTVNKQIF,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6868,613,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,ORHBXUUXSCNDEV-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H",O=c1ccc2ccc(O)cc2o1,C9H6O3,pos_1_1proton1methanol,162.031694052,ORHBXUUXSCNDEV,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6869,610,214,Alkaloids,Peptide alkaloids,,0.41941226,ISDB,,,,,,,HKMMMLADZGAKQD,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.6776490211486816
6870,609,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6871,609,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6872,609,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6873,609,-1,,,,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1potassium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6874,609,-1,,,,0.0,MS1_match,WSHSQJSPOLYHLM-YMILTQATSA-N,"InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC2,C16H20O9,pos_1_1potassium,356.1107322199999,WSHSQJSPOLYHLM,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6875,609,-1,,,,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1potassium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
6876,609,-1,,,,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1potassium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,0,6.0
6877,607,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
6878,607,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6879,607,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,HNDVDQJCIGZPNO-YFKPBYRVSA-N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)O,C6H9N3O2,pos_1_1proton,155.069476528,HNDVDQJCIGZPNO,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6880,607,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,BXRLWGXPSRYJDZ-VKHMYHEASA-N,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1",N#CC[C@H](N)C(=O)O,C4H6N2O2,pos_1_1proton1acetonitrile,114.042927432,BXRLWGXPSRYJDZ,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6881,606,-1,,,,0.3481852,ISDB,QSFROPSPQWQTKU-UHFFFAOYSA-N,"InChI=1S/C11H21NO2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2",C=CCCCCCCCCC[N+](=O)[O-],C11H21NO2,,199.157228912,QSFROPSPQWQTKU,,,,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,0,2.392740845680237
6882,605,961,,,,0.47905928,ISDB,ZBHBGEFUKBOWPQ-UHFFFAOYSA-N,"InChI=1S/C29H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(31)23-21-26-20-22-27(30)28(25-26)32-2/h20-23,25,30H,3-19,24H2,1-2H3",CCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1,C29H48O4,,460.355260016,ZBHBGEFUKBOWPQ,,,,Spiraea formosana,258075.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Spiraeeae'],['Spiraea'],['Spiraea formosana'],4,0,5.916237115859985
6883,605,961,,,,0.47905928,ISDB,ZBHBGEFUKBOWPQ-UHFFFAOYSA-N,"InChI=1S/C29H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(31)23-21-26-20-22-27(30)28(25-26)32-2/h20-23,25,30H,3-19,24H2,1-2H3",CCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1,C29H48O4,,460.355260016,ZBHBGEFUKBOWPQ,,,,Pavetta owariensis,7626926.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Pavetteae'],['Pavetta'],['Pavetta owariensis'],4,0,5.916237115859985
6884,604,343,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,0.0,MS1_match,HASDUOHKNMHNJA-GDLVSTOPSA-N,"InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1",N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H](O)[C@H]1O,C12H17NO8,pos_1_1proton2acetonitrile,303.095416504,HASDUOHKNMHNJA,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6885,603,-1,,,,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6886,603,-1,,,,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6887,602,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.314402,ISDB,ZSFBNUBMKXAEFD-QEHWCHDUSA-N,"InChI=1S/C10H17NO2/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,6,13H,1,5,7H2,2-3H3,(H2,11,12)/b8-6+/t10-/m1/s1",C=C[C@@](C)(O)CC/C=C(\C)C(N)=O,C10H17NO2,,183.125928784,ZSFBNUBMKXAEFD,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Senegalia pennata,3918372.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Acacieae'],['Senegalia'],['Senegalia pennata'],4,2,6.25760805606842
6888,602,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.314402,ISDB,ZSFBNUBMKXAEFD-QEHWCHDUSA-N,"InChI=1S/C10H17NO2/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,6,13H,1,5,7H2,2-3H3,(H2,11,12)/b8-6+/t10-/m1/s1",C=C[C@@](C)(O)CC/C=C(\C)C(N)=O,C10H17NO2,,183.125928784,ZSFBNUBMKXAEFD,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Elelea concinna,3387469.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Coleoptera'],['Cerambycidae'],['Unknown'],['Elelea'],['Elelea concinna'],4,2,6.25760805606842
6889,599,427,Fatty acids,Fatty esters,Fatty acyl carnitines,0.0,MS1_match,ZGNBLKBZJBJFDG-UHFFFAOYSA-N,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)",C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O,C10H17NO6,pos_1_1proton1ethylamine,247.105587264,ZGNBLKBZJBJFDG,Fatty acids,Fatty esters,Fatty acyl carnitines,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6890,597,82,Alkaloids,Tyrosine alkaloids,Dicarboxylic acids,0.0,MS1_match,OIJXLIIMXHRJJH-KNLIIKEYSA-N,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1",CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,C26H35NO4,pos_1_minus1proton1calcium,425.2566086,OIJXLIIMXHRJJH,Alkaloids,Tyrosine alkaloids,Isoquinoline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
6891,595,-1,,,,0.0,MS1_match,DSICDHLNSPFCNC-IDXASDNGSA-N,"InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-6-10-26(54)11-7-24)72-51-48(44(65)41(62)36(75-51)21-69-37(58)13-4-22-1-8-25(53)9-2-22)76-50-46(67)43(64)40(61)35(74-50)20-68-38(59)14-5-23-3-12-29(56)30(57)15-23/h1-18,34-36,39-46,48-53,55-57,60-67H,19-21H2/t34-,35+,36+,39+,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51+/m0/s1",O=C1C=CC(=C2Oc3cc(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3C=C2O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@@H]2O)C=C1,C51H52O25,pos_3_2proton1sodium,1064.279767164,DSICDHLNSPFCNC,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6892,595,-1,,,,0.0,MS1_match,DSICDHLNSPFCNC-IDXASDNGSA-N,"InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-6-10-26(54)11-7-24)72-51-48(44(65)41(62)36(75-51)21-69-37(58)13-4-22-1-8-25(53)9-2-22)76-50-46(67)43(64)40(61)35(74-50)20-68-38(59)14-5-23-3-12-29(56)30(57)15-23/h1-18,34-36,39-46,48-53,55-57,60-67H,19-21H2/t34-,35+,36+,39+,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51+/m0/s1",O=C1C=CC(=C2Oc3cc(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3C=C2O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@@H]2O)C=C1,C51H52O25,pos_3_2proton1sodium,1064.279767164,DSICDHLNSPFCNC,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
6893,595,-1,,,,0.0,MS1_match,NWXCYTLRPXQKOZ-GFCCVEGCSA-N,"InChI=1S/C12H12N2O2S2/c1-16-14-9-6-4-3-5-8(9)10(15)12(14)7-13-11(17-2)18-12/h3-6H,7H2,1-2H3/t12-/m1/s1",CON1c2ccccc2C(=O)[C@]12CN=C(SC)S2,C12H12N2O2S2,pos_1_1proton2acetonitrile,280.034019624,NWXCYTLRPXQKOZ,Alkaloids,,,Erucastrum gallicum,1093681.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucastrum'],['Erucastrum gallicum'],6,0,6.0
6894,595,-1,,,,0.0,MS1_match,IVCVQRJWYKCARE-GOSISDBHSA-N,"InChI=1S/C12H12N2O2S2/c1-16-14-10-6-4-3-5-8(10)9-7-13-12(18(2)15)17-11(9)14/h3-6H,7H2,1-2H3/t18-/m1/s1",COn1c2c(c3ccccc31)CN=C([S@@+](C)[O-])S2,C12H12N2O2S2,pos_1_1proton2acetonitrile,280.034019624,IVCVQRJWYKCARE,Alkaloids,Tryptophan alkaloids,,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
6895,593,-1,,,,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1acetonitrile,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6896,593,-1,,,,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1acetonitrile,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6897,593,-1,,,,0.0,MS1_match,QVPHNABUSKBIMG-QLCVYAKKSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1acetonitrile,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
6898,593,-1,,,,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
6899,593,-1,,,,0.0,MS1_match,CXQWRCVTCMQVQX-GJZGRUSLSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1",O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
6900,593,-1,,,,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6901,593,-1,,,,0.0,MS1_match,CXQWRCVTCMQVQX-LSDHHAIUSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,C15H12O7,pos_1_1proton1ammonium,304.058302724,CXQWRCVTCMQVQX,Shikimates and Phenylpropanoids,Flavonoids,Dihydroflavonols,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
6902,591,-1,,,,0.0,MS1_match,IWYDHOAUDWTVEP-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",O=C(O)C(O)c1ccccc1,C8H8O3,pos_1_1proton1methanol,152.047344116,IWYDHOAUDWTVEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6903,591,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6904,591,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6905,591,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
6906,591,-1,,,,0.0,MS1_match,ILUJQPXNXACGAN-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccccc1C(=O)O,C8H8O3,pos_1_1proton1methanol,152.047344116,ILUJQPXNXACGAN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6907,591,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1proton1methanol,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6908,591,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1proton1methanol,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6909,591,-1,,,,0.0,MS1_match,CCVYRRGZDBSHFU-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,CCVYRRGZDBSHFU,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6910,591,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6911,591,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
6912,591,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6913,591,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1proton1methanol,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
6914,591,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1proton1methanol,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
6915,591,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1proton1methanol,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
6916,588,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5
6917,588,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
6918,588,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6919,588,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6920,588,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
6921,588,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
6922,588,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5
6923,588,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
6924,585,184,Alkaloids,Naphthalenes,Naphthalenones,0.36961722,ISDB,IZOVOLIVYUHJAA-RNSXUZJQSA-N,"InChI=1S/C12H14N2O5/c15-9-2-1-6(4-13-9)8-5-14-11(12(18)19)7(8)3-10(16)17/h1-2,4,7-8,11,14H,3,5H2,(H,13,15)(H,16,17)(H,18,19)/t7-,8+,11-/m0/s1",O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1c1ccc(O)nc1,C12H14N2O5,,266.090271548,IZOVOLIVYUHJAA,Alkaloids,,,Paralepistopsis acromelalga,43650.0,['Eukaryota'],['Fungi'],['Basidiomycota'],['Agaricomycetes'],['Agaricales'],['Tricholomataceae'],['Unknown'],['Paralepistopsis'],['Paralepistopsis acromelalga'],1,1,2.978468894958496
6925,584,471,Amino acids and Peptides,Fatty Acids and Conjugates,Purine nucleos(t)ides,0.0,MS1_match,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,pos_1_minus1proton2sodium,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
6926,583,-1,,,,0.0,MS1_match,OWNLLILEAVFEFO-UHFFFAOYSA-N,"InChI=1S/C17H34O4/c1-21-17(20)14-10-5-3-2-4-8-12-16(19)13-9-6-7-11-15-18/h16,18-19H,2-15H2,1H3",COC(=O)CCCCCCCCC(O)CCCCCCO,C17H34O4,pos_1_1proton1acetonitrile,302.245709568,OWNLLILEAVFEFO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6927,582,313,Polyketides,Phloroglucinols,"Prenylated,geranylated phloroglucinols",0.52325594,ISDB,QWERLRSZNMMVGO-UHFFFAOYSA-N,"InChI=1S/C18H24O6/c1-8(2)6-11(20)14-15(21)10-7-12(18(4,5)23)24-17(10)13(9(3)19)16(14)22/h8,12,21-23H,6-7H2,1-5H3",CC(=O)c1c(O)c(C(=O)CC(C)C)c(O)c2c1OC(C(C)(C)O)C2,C18H24O6,,336.157288488,QWERLRSZNMMVGO,Polyketides,Phloroglucinols,,Medicosma sessiliflora,5233119.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Medicosma'],['Medicosma sessiliflora'],4,2,7.093023777008057
6928,580,35,Fatty acids,Small peptides,Glycerophosphocholines,0.4295191,ISDB,XKBJVQHMEXMFDZ-AREMUKBSSA-N,"InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/t26-/m1/s1",CCCCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H56NO6P,,509.384525142,XKBJVQHMEXMFDZ,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Marphysa sanguinea,42379.0,['Eukaryota'],['Metazoa'],['Annelida'],['Polychaeta'],['Eunicida'],['Eunicidae'],['Unknown'],['Marphysa'],['Marphysa sanguinea'],2,3,5.2180763483047485
6929,578,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,TVXJJNJGTDWFLD-TWGQIWQCSA-N,"InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6-",O/N=C\Cc1ccc(O)cc1,C8H9NO2,pos_2MH,151.063328528,TVXJJNJGTDWFLD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
6930,577,14,Fatty acids,Fatty acyls,Hydrocarbons,0.5217847,ISDB,OGYHCBGORZWBPH-UHFFFAOYSA-N,"InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3",C[S+]([O-])CCCCCCCN=C=S,C9H17NOS2,,219.075156164,OGYHCBGORZWBPH,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,8.087138891220093
6931,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6932,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,ZCRLGANQNRMURE-PTAFSMAPSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)12(21)6-13(20)19-5-3-4-18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15+,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,ZCRLGANQNRMURE,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
6933,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,ZCRLGANQNRMURE-PTAFSMAPSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)12(21)6-13(20)19-5-3-4-18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15+,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,ZCRLGANQNRMURE,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6934,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QYXZQZMPZUEEML-SQLMURCQSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,QYXZQZMPZUEEML,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
6935,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QYXZQZMPZUEEML-SQLMURCQSA-N,"InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,QYXZQZMPZUEEML,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6936,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
6937,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,KSBJAONOPKRVRR-UHFFFAOYSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)OC1)C2C3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6938,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6939,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
6940,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,KSBJAONOPKRVRR-UHFFFAOYSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)",C=C1CC23CC1(O)CCC2C12CCCC(C)(C(=O)OC1)C2C3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6941,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,KSBJAONOPKRVRR-YTJHIPEWSA-N,"InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,KSBJAONOPKRVRR,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6942,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
6943,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-HLLQXRNWSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13-,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
6944,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6945,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
6946,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6947,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
6948,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-HLLQXRNWSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13-,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
6949,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6950,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,QQRSSHFHXYSOMF-CXXOJBQZSA-N,"InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.1780239319999,QQRSSHFHXYSOMF,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
6951,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,YJIQJJBRDGOEGA-GWFANXLXSA-N,"InChI=1S/C20H26O5/c1-9-5-19-6-10(9)3-4-12(19)20-7-11(21)16(23)18(2,13(22)8-20)15(20)14(19)17(24)25/h10-12,14-16,21,23H,1,3-8H2,2H3,(H,24,25)/t10-,11+,12-,14-,15+,16-,18+,19+,20-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)([C@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,YJIQJJBRDGOEGA,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
6952,574,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,YJIQJJBRDGOEGA-GWFANXLXSA-N,"InChI=1S/C20H26O5/c1-9-5-19-6-10(9)3-4-12(19)20-7-11(21)16(23)18(2,13(22)8-20)15(20)14(19)17(24)25/h10-12,14-16,21,23H,1,3-8H2,2H3,(H,24,25)/t10-,11+,12-,14-,15+,16-,18+,19+,20-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)([C@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O,C20H26O5,pos_1_minus1proton1iron,346.178023932,YJIQJJBRDGOEGA,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6953,571,141,Carbohydrates,Small peptides,Dipeptides,0.0,MS1_match,VHOLZZKNEBBHTH-YUMQZZPRSA-N,"InChI=1S/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1",N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O,C11H16N4O5,pos_1_1sodium,284.112069612,VHOLZZKNEBBHTH,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
6954,569,-1,,,,0.0,MS1_match,OIJXLIIMXHRJJH-KNLIIKEYSA-N,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1",CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,C26H35NO4,pos_1_minus1proton1calcium,425.2566086,OIJXLIIMXHRJJH,Alkaloids,Tyrosine alkaloids,Isoquinoline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
6955,567,237,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,UDFDXTXZIMXARD-IRXDYDNUSA-N,"InChI=1S/C18H20O8/c1-24-14-7-10(3-5-12(14)20)17(21)16(9-19)26-13-6-4-11(18(22)23)8-15(13)25-2/h3-8,16-17,19-21H,9H2,1-2H3,(H,22,23)/t16-,17-/m0/s1",COc1cc([C@H](O)[C@H](CO)Oc2ccc(C(=O)O)cc2OC)ccc1O,C18H20O8,pos_1_1sodium,364.1158175999999,UDFDXTXZIMXARD,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
6956,566,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
6957,566,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6958,566,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6959,566,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
6960,566,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6961,566,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6962,563,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
6963,563,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
6964,560,-1,,,,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1ammonium,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6965,560,-1,,,,0.0,MS1_match,QVPHNABUSKBIMG-ZZXKWVIFSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+",O=C(O)CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1ammonium,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
6966,560,-1,,,,0.0,MS1_match,QVPHNABUSKBIMG-QLCVYAKKSA-N,"InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+/t10-/m1/s1",O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,C13H12O7,pos_1_1proton1ammonium,280.058302724,QVPHNABUSKBIMG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
6967,559,784,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,OIYTYGOUZOARSH-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)",C=C(CC(=O)OC)C(=O)O,C6H8O4,pos_1_1proton1acetonitrile,144.042258736,OIYTYGOUZOARSH,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
6968,559,784,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,CWNNYYIZGGDCHS-UHFFFAOYSA-N,"InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)",C=C(CCC(=O)O)C(=O)O,C6H8O4,pos_1_1proton1acetonitrile,144.042258736,CWNNYYIZGGDCHS,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
6969,555,-1,,,,0.69725513,ISDB,IUFQXXXVUIYVOZ-UJNFCWOMSA-N,"InChI=1S/C11H16O2/c1-7-4-3-5-9-8(2)6-13-11(12)10(7)9/h6-7,9-10H,3-5H2,1-2H3/t7-,9-,10+/m0/s1",CC1=COC(=O)[C@@H]2[C@@H](C)CCC[C@@H]12,C11H16O2,,180.115029752,IUFQXXXVUIYVOZ,Terpenoids,Monoterpenoids,Iridoids monoterpenoids,Nepeta nuda,5801075.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Mentheae'],['Nepeta'],['Nepeta nuda'],4,0,6.789020538330078
6970,554,152,Fatty acids,Fatty acyls,Hydrocarbons,0.52267534,ISDB,LPHPRLLVGKQFEL-NWFDBUFXSA-N,"InChI=1S/C16H26/c1-6-15(5)11-9-13-16(7-2)12-8-10-14(3)4/h6,10-11,13H,1,7-9,12H2,2-5H3/b15-11+,16-13+",C=C/C(C)=C/C/C=C(\CC)CCC=C(C)C,C16H26,,218.203450832,LPHPRLLVGKQFEL,Fatty acids,Fatty acyls,Hydrocarbons,Myrmica scabrinodis,341457.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Formicidae'],['Myrmicini'],['Myrmica'],['Myrmica scabrinodis'],4,3,7.590701341629028
6971,553,218,Amino acids and Peptides,Small peptides,Aminoacids,0.8903896,ISDB,KDZOASGQNOPSCU-ZBHICJROSA-N,"InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1",N=C(NCCC[C@H](N)C(=O)O)NC(CC(=O)O)C(=O)O,C10H18N4O6,,290.122634296,KDZOASGQNOPSCU,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,9.061558485031128
6972,553,218,Amino acids and Peptides,Small peptides,Aminoacids,0.8903896,ISDB,KDZOASGQNOPSCU-WDSKDSINSA-N,"InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1",N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,C10H18N4O6,,290.122634296,KDZOASGQNOPSCU,Amino acids and Peptides,Small peptides,Aminoacids,Phaseolus vulgaris,825707.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Phaseolus'],['Phaseolus vulgaris'],4,3,9.061558485031128
6973,553,218,Amino acids and Peptides,Small peptides,Aminoacids,0.8903896,ISDB,KDZOASGQNOPSCU-ZBHICJROSA-N,"InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1",N=C(NCCC[C@H](N)C(=O)O)NC(CC(=O)O)C(=O)O,C10H18N4O6,,290.122634296,KDZOASGQNOPSCU,Amino acids and Peptides,Small peptides,Aminoacids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,9.061558485031128
6974,552,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
6975,552,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6976,552,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6977,552,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
6978,552,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
6979,552,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PANKHBYNKQNAHN-MQQNZMFNSA-N,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O,C20H24O4,pos_2MMg,328.16745924799994,PANKHBYNKQNAHN,Terpenoids,Apocarotenoids,Miscellaneous apocarotenoids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
6980,551,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.7552288,ISDB,IGZIQAJJXGRAJF-TXZPEUJSSA-N,"InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O6,,348.157288488,IGZIQAJJXGRAJF,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,9.020915269851685
6981,551,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.7552288,ISDB,IGZIQAJJXGRAJF-TXZPEUJSSA-N,"InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O6,,348.157288488,IGZIQAJJXGRAJF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,9.020915269851685
6982,551,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.7552288,ISDB,IGZIQAJJXGRAJF-XNXOFHCYSA-N,"InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10-,11-,12-,13-,14+,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O6,,348.157288488,IGZIQAJJXGRAJF,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,9.020915269851685
6983,551,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.7552288,ISDB,IGZIQAJJXGRAJF-TXZPEUJSSA-N,"InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H24O6,,348.157288488,IGZIQAJJXGRAJF,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,9.020915269851685
6984,550,335,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.83307165,ISDB,OIIJXQMSEYQDDI-UHFFFAOYSA-N,"InChI=1S/C13H18/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h7-8,10H,4-6H2,1-3H3",Cc1ccc(C)c2c1CCCC2C,C13H18,,174.140850576,OIIJXQMSEYQDDI,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,8.832286596298218
6985,546,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
6986,546,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
6987,545,515,Polyketides,Miscellaneous polyketides,Miscellaneous polyketides,0.33712766,ISDB,KKGUKMACTMZKOX-VTGFLYEISA-N,"InChI=1S/C17H20O6/c1-5-10(2)16(20)23-15-6-11(3)14(19)7-13(15)17(9-22-17)8-21-12(4)18/h5-7,19H,8-9H2,1-4H3/b10-5-/t17-/m0/s1",C/C=C(/C)C(=O)Oc1cc(C)c(O)cc1[C@]1(COC(C)=O)CO1,C17H20O6,,320.12598835999995,KKGUKMACTMZKOX,Polyketides,,,Eupatorium fortunei,850294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Eupatorium'],['Eupatorium fortunei'],4,1,5.8485106229782104
6988,544,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,GUAFOGOEJLSQBT-UHFFFAOYSA-N,"InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3",COc1cc2ccc(=O)oc2cc1OC,C11H10O4,pos_1_1proton,206.0579088,GUAFOGOEJLSQBT,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
6989,543,218,Amino acids and Peptides,Small peptides,Aminoacids,0.8866119,ISDB,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,11.046447515487671
6990,543,218,Amino acids and Peptides,Small peptides,Aminoacids,0.8866119,ISDB,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,11.046447515487671
6991,543,218,Amino acids and Peptides,Small peptides,Aminoacids,0.8866119,ISDB,ODKSFYDXXFIFQN-UHFFFAOYSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",NC(N)=NCCCC(N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,11.046447515487671
6992,543,218,Amino acids and Peptides,Small peptides,Aminoacids,0.8866119,ISDB,ODKSFYDXXFIFQN-BYPYZUCNSA-N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",N=C(N)NCCC[C@H](N)C(=O)O,C6H14N4O2,,174.111675688,ODKSFYDXXFIFQN,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,11.046447515487671
6993,542,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-YIYNPQHWSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m0/s1",COc1cc([C@@H](O)[C@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
6994,542,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-ONEGZZNKSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+",COc1cc(C(O)C(CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.152203108,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6995,542,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-WGLWSTOQSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m1/s1",COc1cc([C@H](O)[C@@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0
6996,542,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-YIYNPQHWSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m0/s1",COc1cc([C@@H](O)[C@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
6997,542,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-ONEGZZNKSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+",COc1cc(C(O)C(CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.152203108,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
6998,542,-1,,,,0.0,MS1_match,FYEZJIXULOZDRT-WGLWSTOQSA-N,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m1/s1",COc1cc([C@H](O)[C@@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.1522031079999,FYEZJIXULOZDRT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0
6999,542,-1,,,,0.0,MS1_match,QPTMXJUPAZKGLJ-AARAPKBOSA-N,"InChI=1S/C20H24O7/c1-26-17-10-13(4-3-9-21)5-7-15(17)20(25,12-22)19(24)14-6-8-16(23)18(11-14)27-2/h3-8,10-11,19,21-25H,9,12H2,1-2H3/b4-3+/t19?,20-/m0/s1",COc1cc(C(O)[C@](O)(CO)c2ccc(/C=C/CO)cc2OC)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.152203108,QPTMXJUPAZKGLJ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
7000,542,-1,,,,0.0,MS1_match,MWQRAOGWLXTMIC-AFHBHXEDSA-N,"InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1",COc1cc([C@@H](O)[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.1522031079999,MWQRAOGWLXTMIC,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0
7001,542,-1,,,,0.0,MS1_match,MWQRAOGWLXTMIC-AFHBHXEDSA-N,"InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1",COc1cc([C@@H](O)[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.1522031079999,MWQRAOGWLXTMIC,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0
7002,542,-1,,,,0.0,MS1_match,XNMLTBUWDJZKPW-UHFFFAOYSA-N,"InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)22)7-14-10-27-19(20(14,24)11-21)13-4-6-16(23)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3",COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2(O)CO)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.152203108,XNMLTBUWDJZKPW,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
7003,542,-1,,,,0.0,MS1_match,XNMLTBUWDJZKPW-UHFFFAOYSA-N,"InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)22)7-14-10-27-19(20(14,24)11-21)13-4-6-16(23)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3",COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2(O)CO)ccc1O,C20H24O7,pos_1_1proton1ethylamine,376.152203108,XNMLTBUWDJZKPW,Shikimates and Phenylpropanoids,Lignans,Furanoid lignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
7004,539,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_2MH,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7005,539,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_2MH,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7006,537,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SEOVTRFCIGRIMH-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",O=C(O)Cc1c[nH]c2ccccc12,C10H9NO2,pos_2MHCH3CN,175.063328528,SEOVTRFCIGRIMH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
7007,537,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SEOVTRFCIGRIMH-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",O=C(O)Cc1c[nH]c2ccccc12,C10H9NO2,pos_2MHCH3CN,175.063328528,SEOVTRFCIGRIMH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7008,537,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SEOVTRFCIGRIMH-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",O=C(O)Cc1c[nH]c2ccccc12,C10H9NO2,pos_2MHCH3CN,175.063328528,SEOVTRFCIGRIMH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
7009,537,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SEOVTRFCIGRIMH-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",O=C(O)Cc1c[nH]c2ccccc12,C10H9NO2,pos_2MHCH3CN,175.063328528,SEOVTRFCIGRIMH,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
7010,537,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,QXAUTQFAWKKNLM-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3",COC(=O)c1c[nH]c2ccccc12,C10H9NO2,pos_2MHCH3CN,175.063328528,QXAUTQFAWKKNLM,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7011,537,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,OBFAPCIUSYHFIE-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2",O=CCc1c[nH]c2ccc(O)cc12,C10H9NO2,pos_2MHCH3CN,175.063328528,OBFAPCIUSYHFIE,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7012,537,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NFGIENSPALNOON-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3",COn1cc(C=O)c2ccccc21,C10H9NO2,pos_2MHCH3CN,175.063328528,NFGIENSPALNOON,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7013,537,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NFGIENSPALNOON-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3",COn1cc(C=O)c2ccccc21,C10H9NO2,pos_2MHCH3CN,175.063328528,NFGIENSPALNOON,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
7014,537,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NFGIENSPALNOON-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3",COn1cc(C=O)c2ccccc21,C10H9NO2,pos_2MHCH3CN,175.063328528,NFGIENSPALNOON,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
7015,537,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NFGIENSPALNOON-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3",COn1cc(C=O)c2ccccc21,C10H9NO2,pos_2MHCH3CN,175.063328528,NFGIENSPALNOON,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
7016,537,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,NFGIENSPALNOON-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3",COn1cc(C=O)c2ccccc21,C10H9NO2,pos_2MHCH3CN,175.063328528,NFGIENSPALNOON,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea var. capitata,833629.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
7017,537,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,HVRCLXXJIQTXHC-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)",Cn1cc(C(=O)O)c2ccccc21,C10H9NO2,pos_2MHCH3CN,175.063328528,HVRCLXXJIQTXHC,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7018,537,122,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,HVRCLXXJIQTXHC-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)",Cn1cc(C(=O)O)c2ccccc21,C10H9NO2,pos_2MHCH3CN,175.063328528,HVRCLXXJIQTXHC,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
7019,535,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.71894443,ISDB,YHGXYYIGHBPDMX-BUTFDPNWSA-N,"InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h12-13,15-16,18-19,27,30H,5-11,14,17,20-26H2,1-4H3/b13-12-,16-15-,19-18-/t27-/m1/s1",CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C28H52NO7P,,545.348139634,YHGXYYIGHBPDMX,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Trypanosoma brucei,494245.0,['Eukaryota'],['Unknown'],['Unknown'],['Unknown'],['Kinetoplastea'],['Unknown'],['Unknown'],['Trypanosoma'],['Trypanosoma brucei'],1,3,5.375777721405029
7020,534,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7021,534,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7022,534,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7023,534,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-SXVXDFOESA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10+/m0/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7024,534,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,RDZNZFGKEVDNPK-UHFFFAOYSA-N,"InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)",CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O,C8H10N4O4,pos_1_1proton1acetonitrile,226.0702048,RDZNZFGKEVDNPK,Alkaloids,Anthranilic acid alkaloids,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7025,533,-1,,,,0.64466673,ISDB,NIKHGUQULKYIGE-OTCXFQBHSA-N,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1",C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3,C20H30O2,,302.2245802,NIKHGUQULKYIGE,Terpenoids,Diterpenoids,Kaurane and Phyllocladane diterpenoids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,8.578666925430298
7026,533,-1,,,,0.64466673,ISDB,NIKHGUQULKYIGE-OTCXFQBHSA-N,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1",C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3,C20H30O2,,302.2245802,NIKHGUQULKYIGE,Terpenoids,Diterpenoids,Kaurane and Phyllocladane diterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.578666925430298
7027,530,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KVKJZZMEYYZNDI-CKMVWSRUSA-N,"InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15?/m1/s1",O=C(O)c1c[nH]c2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C15H17NO8,pos_1_1proton,339.095416504,KVKJZZMEYYZNDI,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7028,530,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KVKJZZMEYYZNDI-ZHZXCYKASA-N,"InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15-/m1/s1",O=C(O)c1c[nH]c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C15H17NO8,pos_1_1proton,339.095416504,KVKJZZMEYYZNDI,,,,Cardamine diphylla,575634.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine diphylla'],6,0,6.0
7029,530,8,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,VZZSVZUINKFSIE-UHFFFAOYSA-N,"InChI=1S/C15H17NO8/c17-5-10-11(19)12(20)13(21)15(23-10)24-14(22)8-4-16-9-3-6(18)1-2-7(8)9/h1-4,10-13,15-21H,5H2",O=C(OC1OC(CO)C(O)C(O)C1O)c1c[nH]c2cc(O)ccc12,C15H17NO8,pos_1_1proton,339.095416504,VZZSVZUINKFSIE,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7030,528,2,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.86653715,ISDB,UIDGLYUNOUKLBM-GEBJFKNCSA-N,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C28H32O16,,624.1690349439999,UIDGLYUNOUKLBM,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,10.966148614883423
7031,527,55,Amino acids and Peptides,Small peptides,Dipeptides,0.7823085,ISDB,XHHOHZPNYFQJKL-QWRGUYRKSA-N,"InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1",N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O,C14H18N2O5,,294.121571676,XHHOHZPNYFQJKL,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,10.629234075546265
7032,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-BTTYYORXSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-",CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Bruguiera exaristata,867706.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Rhizophoraceae'],['Unknown'],['Bruguiera'],['Bruguiera exaristata'],4,1,5.7277902364730835
7033,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-WDNDVIMCSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14+",CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Peripentadenia mearsii,1047984.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Oxalidales'],['Elaeocarpaceae'],['Unknown'],['Peripentadenia'],['Peripentadenia mearsii'],4,1,5.7277902364730835
7034,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-PBWFPOADSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?",CN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum pelleterianum,6100351.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum pelleterianum'],4,1,5.7277902364730835
7035,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-PBWFPOADSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?",CN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum microphyllum,5750176.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum microphyllum'],4,1,5.7277902364730835
7036,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-BTTYYORXSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-",CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Crossostylis sebertii,6104492.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Rhizophoraceae'],['Unknown'],['Crossostylis'],['Crossostylis sebertii'],4,1,5.7277902364730835
7037,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-BTTYYORXSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-",CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Bruguiera sexangula,1039498.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Rhizophoraceae'],['Unknown'],['Bruguiera'],['Bruguiera sexangula'],4,1,5.7277902364730835
7038,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-PBWFPOADSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?",CN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum monogynum,324562.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum monogynum'],4,1,5.7277902364730835
7039,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum hypericifolium,6100286.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum hypericifolium'],4,1,5.7277902364730835
7040,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum ellipticum,6100261.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum ellipticum'],4,1,5.7277902364730835
7041,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum novogranatense var. truxillense,7056251.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum novogranatense'],4,1,5.7277902364730835
7042,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum coca,57960.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum coca'],4,1,5.7277902364730835
7043,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum ecarinatum,5750158.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum ecarinatum'],4,1,5.7277902364730835
7044,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum cuneatum,7056242.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum cuneatum'],4,1,5.7277902364730835
7045,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum macrocarpum,6100310.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum macrocarpum'],4,1,5.7277902364730835
7046,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum dekindtii,6100252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum dekindtii'],4,1,5.7277902364730835
7047,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-WDNDVIMCSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14+",CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum ulei,6100409.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum ulei'],4,1,5.7277902364730835
7048,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-WDNDVIMCSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14+",CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum mamacoca,6100312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum mamacoca'],4,1,5.7277902364730835
7049,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-BTTYYORXSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-",CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum argentinum,907742.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum argentinum'],4,1,5.7277902364730835
7050,526,857,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.30694756,ISDB,XQJMXPAEFMWDOZ-UHFFFAOYSA-N,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",CN1C2CCC1CC(OC(=O)c1ccccc1)C2,C15H19NO2,,245.141578848,XQJMXPAEFMWDOZ,Alkaloids,Ornithine alkaloids,Tropane alkaloids,Erythroxylum sideroxyloides,672510.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Erythroxylaceae'],['Unknown'],['Erythroxylum'],['Erythroxylum sideroxyloides'],4,1,5.7277902364730835
7051,525,876,Polyketides,Steroids,Cholestane steroids,0.24148214,ISDB,XSGAQCLMXROKDH-JOYBJKFPSA-N,"InChI=1S/C27H46O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h8,17,19-24,28-30H,6-7,9-16H2,1-5H3/t19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1",CC(C)CCC[C@@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,C27H46O3,,418.344695332,XSGAQCLMXROKDH,Terpenoids,Steroids,Cholestane steroids,Commiphora wightii,968492.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Burseraceae'],['Unknown'],['Commiphora'],['Commiphora wightii'],4,3,6.465928554534912
7052,525,876,Polyketides,Steroids,Cholestane steroids,0.24148214,ISDB,XSGAQCLMXROKDH-JOYBJKFPSA-N,"InChI=1S/C27H46O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h8,17,19-24,28-30H,6-7,9-16H2,1-5H3/t19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1",CC(C)CCC[C@@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,C27H46O3,,418.344695332,XSGAQCLMXROKDH,Terpenoids,Steroids,Cholestane steroids,Commiphora mukul,7058218.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Burseraceae'],['Unknown'],['Commiphora'],['Commiphora mukul'],4,3,6.465928554534912
7053,524,383,Fatty acids,Octadecanoids,Oxo fatty acids,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
7054,523,-1,,,,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_1_1proton1acetonitrile,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7055,523,-1,,,,0.0,MS1_match,QCIGTAPXKGNROR-GDYWFKHXSA-N,"InChI=1S/C15H20O10/c1-24-8-3-6(4-9(25-2)12(8)20)10(18)13(21)15(23)14(22)11(19)7(17)5-16/h3-4,7,11,14-17,19-20,22-23H,5H2,1-2H3/t7-,11-,14+,15+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1O,C15H20O10,pos_1_1proton1acetonitrile,360.10564684,QCIGTAPXKGNROR,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
7056,523,-1,,,,0.0,MS1_match,GJXGLYODFWLYHO-PNNKGAHQSA-N,"InChI=1S/C16H19NO9/c18-5-9-12(21)13(22)14(23)16(26-9)25-8-3-1-2-6-7(4-10(19)20)15(24)17-11(6)8/h1-3,7,9,12-14,16,18,21-23H,4-5H2,(H,17,24)(H,19,20)/t7?,9-,12-,13+,14-,16-/m1/s1",O=C(O)CC1C(=O)Nc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21,C16H19NO9,pos_1_1proton1methanol,369.105981188,GJXGLYODFWLYHO,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7057,522,19,Fatty acids,Sphingolipids,Sphingoid bases,0.40499592,ISDB,VZBTYNNQZSLPCL-GWOFURMSSA-N,"InChI=1S/C11H21NO/c1-8-5-12(2)6-11-9(7-13)3-4-10(8)11/h8-11,13H,3-7H2,1-2H3/t8-,9-,10-,11-/m1/s1",C[C@@H]1CN(C)C[C@@H]2[C@@H](CO)CC[C@@H]21,C11H21NO,,183.162314292,VZBTYNNQZSLPCL,Alkaloids,Pseudoalkaloids,Terpenoid alkaloids,Incarvillea mairei,591877.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Bignoniaceae'],['Tecomeae'],['Incarvillea'],['Incarvillea mairei'],1,0,2.619983673095703
7058,519,-1,,,,0.0,MS1_match,WQGWDDDVZFFDIG-UHFFFAOYSA-N,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",Oc1cccc(O)c1O,C6H6O3,pos_2MNa,126.031694052,WQGWDDDVZFFDIG,Shikimates and Phenylpropanoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7059,519,-1,,,,0.0,MS1_match,QCDYQQDYXPDABM-UHFFFAOYSA-N,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H",Oc1cc(O)cc(O)c1,C6H6O3,pos_2MNa,126.031694052,QCDYQQDYXPDABM,Polyketides,Phloroglucinols,Oligomeric phloroglucinols (phlorotannins),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7060,519,-1,,,,0.0,MS1_match,RYFIRWYAAYKJJZ-YFOZGACTSA-N,"InChI=1S/C36H36O18/c1-14-33(54-36-31(47)28(44)26(42)23(53-36)13-49-24(41)9-3-15-2-8-19(38)20(39)10-15)30(46)32(48)35(50-14)51-18-11-21(40)25-22(12-18)52-34(29(45)27(25)43)16-4-6-17(37)7-5-16/h2-12,14,23,26,28,30-33,35-40,42,44-48H,13H2,1H3/b9-3+/t14-,23+,26+,28-,30-,31+,32+,33-,35-,36-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,C36H36O18,pos_3_3sodium,756.190164312,RYFIRWYAAYKJJZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
7061,519,-1,,,,0.0,MS1_match,LVDRTCICIOGGBT-TXIQXSJWSA-N,"InChI=1S/C36H36O18/c1-14-32(53-36-30(47)28(45)26(43)23(52-36)13-49-24(42)9-3-15-2-8-19(39)20(40)10-15)29(46)31(48)35(50-14)54-34-27(44)25-21(41)11-18(38)12-22(25)51-33(34)16-4-6-17(37)7-5-16/h2-12,14,23,26,28-32,35-41,43,45-48H,13H2,1H3/b9-3+/t14-,23+,26+,28-,29-,30+,31-,32-,35-,36-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,C36H36O18,pos_3_3sodium,756.190164312,LVDRTCICIOGGBT,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
7062,517,526,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Simple oxindole alkaloids,0.0,MS1_match,ZGTUSQAQXWSMDW-UHFFFAOYSA-N,"InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-3,10H,4H2,(H,9,11)",O=C1Cc2cc(O)ccc2N1,C8H7NO2,pos_1_1proton1methanol,149.047678464,ZGTUSQAQXWSMDW,Alkaloids,Tryptophan alkaloids,Simple oxindole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
7063,513,-1,,,,0.0,MS1_match,DEFJQIDDEAULHB-IMJSIDKUSA-N,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",C[C@H](N)C(=O)N[C@@H](C)C(=O)O,C6H12N2O3,pos_2MCH3CNNa,160.084792244,DEFJQIDDEAULHB,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7064,510,19,Fatty acids,Sphingolipids,Sphingoid bases,0.6147692,ISDB,KKNRLFRQWDXUQD-UHFFFAOYSA-N,"InChI=1S/C20H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h6-7,9-10,21H,2-5,8,11-19H2,1H3",CCCCCC=CCC=CCCCCCCCC(=O)OCCO,C20H36O3,,324.266445012,KKNRLFRQWDXUQD,Fatty acids,Fatty esters,Wax monoesters,Tagetes erecta,717584.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Tageteae'],['Tagetes'],['Tagetes erecta'],4,1,6.959076881408691
7065,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7066,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,PHEWILLIAJUBQE-IFGFCIQDSA-N,"InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14?,16-,18?,19?,22+/m0/s1",COc1cc(O)c2c(=O)c(O[C@H]3OC(CO)[C@H](O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,C22H22O12,pos_1_1proton1ethylamine,478.111126144,PHEWILLIAJUBQE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5
7067,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YCUNOXSUHVGZRI-IBYIZXSESA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1",COc1cc(-c2oc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,YCUNOXSUHVGZRI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5
7068,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,YCUNOXSUHVGZRI-IBYIZXSESA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1",COc1cc(-c2oc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,YCUNOXSUHVGZRI,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5
7069,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,3,7.5
7070,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7071,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7072,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5
7073,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,3,7.5
7074,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,PHEWILLIAJUBQE-IFGFCIQDSA-N,"InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14?,16-,18?,19?,22+/m0/s1",COc1cc(O)c2c(=O)c(O[C@H]3OC(CO)[C@H](O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,C22H22O12,pos_1_1proton1ethylamine,478.111126144,PHEWILLIAJUBQE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,3,7.5
7075,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
7076,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7077,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassicaceae,309271.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Unknown'],['Unknown'],['Unknown'],6,3,7.5
7078,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7079,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7080,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Barbarea vulgaris,35910.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Barbarea'],['Barbarea vulgaris'],6,3,7.5
7081,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,3,7.5
7082,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-LFXZADKFSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
7083,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-BYXQHVMRSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18-,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5
7084,509,100,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,0.0,MS1_match,CQLRUIIRRZYHHS-BYXQHVMRSA-N,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18-,19-,22+/m1/s1",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O,C22H22O12,pos_1_1proton1ethylamine,478.111126144,CQLRUIIRRZYHHS,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,3,7.5
7085,507,26,Carbohydrates,Saccharides,Monosaccharides,0.6157514,ISDB,LDCRTTXIJACKKU-ONEGZZNKSA-N,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,C6H8O4,,144.042258736,LDCRTTXIJACKKU,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.463005542755127
7086,502,71,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1potassium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
7087,502,71,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1potassium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5
7088,502,71,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1potassium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
7089,502,71,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1potassium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
7090,502,71,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1potassium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
7091,502,71,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1potassium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5
7092,502,71,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1potassium,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
7093,502,71,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1potassium,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
7094,501,-1,,,,0.0,MS1_match,LRLNKLFTNOIZNI-LYXBDTNHSA-N,"InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1",O=C(O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O,C12H14O8,pos_1_1proton1methanol,286.068867408,LRLNKLFTNOIZNI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7095,499,16,Alkaloids,Ornithine alkaloids,Polyamines,0.0,MS1_match,DGBJQQBLTDLFMF-YFKPBYRVSA-N,"InChI=1S/C7H14N2O4/c8-5(7(12)13)1-2-6(11)9-3-4-10/h5,10H,1-4,8H2,(H,9,11)(H,12,13)/t5-/m0/s1",N[C@@H](CCC(=O)NCCO)C(=O)O,C7H14N2O4,pos_1_1proton1isopropanol,190.095356928,DGBJQQBLTDLFMF,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0
7096,498,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
7097,498,333,Alkaloids,Small peptides,Pyridine alkaloids,0.0,MS1_match,ZIEFIDANMCIAOW-LBPRGKRZSA-N,"InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3/t12-/m0/s1",C[C@]1(O)CSc2c(C=O)c3ccccc3n21,C12H11NO2S,pos_2_2proton1acetonitrile,233.051049592,ZIEFIDANMCIAOW,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
7098,497,423,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,0.61735046,ISDB,NWUMKWIRTFTXBF-NWANDNLSSA-N,"InChI=1S/C15H22O/c1-9(2)15-12-6-5-10(3)7-13(12)11(4)8-14(15)16/h5,7-9,12,14-16H,6H2,1-4H3/t12-,14+,15+/m0/s1",CC1=CC[C@H]2C(=C1)C(C)=C[C@@H](O)[C@@H]2C(C)C,C15H22O,,218.167065324,NWUMKWIRTFTXBF,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Heterotheca inuloides,3898475.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Unknown'],['Unknown'],4,3,7.969401836395264
7099,496,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
7100,496,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
7101,496,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,NZLXTWAEDURRNL-TZNOJPMFSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,1,6.5
7102,495,-1,,,,0.0,MS1_match,XGWIBNWDLMIPNF-UHFFFAOYSA-N,"InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)",N=c1nc(O)c2nc(CO)cnc2[nH]1,C7H7N5O2,pos_2MNa,193.059974464,XGWIBNWDLMIPNF,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7103,494,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.5005002,ISDB,WGNPLLQDSRTCDM-NTOOMZLOSA-N,"InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(20)16(2)19-17/h4-5,8-13,16-20H,3,6-7,14-15H2,1-2H3/b5-4+,9-8+,11-10+,13-12+/t16-,17+,18+/m0/s1",CC/C=C/CC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)N1,C18H29NO,,275.224914548,WGNPLLQDSRTCDM,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Corydendrium parasiticum,4712629.0,['Eukaryota'],['Metazoa'],['Cnidaria'],['Hydrozoa'],['Anthoathecata'],['Oceaniidae'],['Unknown'],['Corydendrium'],['Corydendrium parasiticum'],2,1,4.50200080871582
7104,490,214,Alkaloids,Peptide alkaloids,,0.24911827,ISDB,BODXCOIFDQVMAL-DTKOROOESA-N,"InChI=1S/C25H31N3O5/c1-22(2)11-17(30)19-16(29)8-7-15-20(19)27(22)21(31)25(15)12-24(28(32)33)13-26-9-5-6-14(26)10-18(24)23(25,3)4/h7-8,14,18,29H,5-6,9-13H2,1-4H3/t14-,18+,24+,25-/m0/s1",CC1(C)CC(=O)c2c(O)ccc3c2N1C(=O)[C@]31C[C@@]2([N+](=O)[O-])CN3CCC[C@H]3C[C@@H]2C1(C)C,C25H31N3O5,,453.226371092,BODXCOIFDQVMAL,Alkaloids,,,Penicillium,199764.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Penicillium'],['Unknown'],1,1,2.4964730739593506
7105,487,-1,,,,0.0,MS1_match,NFGCTENDKLNJTI-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3",COn1cc(C(=O)N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_minus1proton1magnesium,294.049669688,NFGCTENDKLNJTI,Alkaloids,,,Brassica oleracea var. capitata,833629.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7106,487,-1,,,,0.0,MS1_match,NFGCTENDKLNJTI-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3",COn1cc(C(=O)N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_minus1proton1magnesium,294.049669688,NFGCTENDKLNJTI,Alkaloids,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7107,487,-1,,,,0.0,MS1_match,NFGCTENDKLNJTI-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3",COn1cc(C(=O)N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_minus1proton1magnesium,294.049669688,NFGCTENDKLNJTI,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0
7108,487,-1,,,,0.0,MS1_match,JJQPWCPYNJNWID-NTMALXAHSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8-",CON1C(=O)/C(=C\N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_minus1proton1magnesium,294.049669688,JJQPWCPYNJNWID,Alkaloids,,,Eutrema halophilum,991618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema halophilum'],6,0,6.0
7109,487,-1,,,,0.0,MS1_match,JJQPWCPYNJNWID-NTMALXAHSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8-",CON1C(=O)/C(=C\N=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_minus1proton1magnesium,294.049669688,JJQPWCPYNJNWID,Alkaloids,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
7110,487,-1,,,,0.0,MS1_match,JJQPWCPYNJNWID-UHFFFAOYSA-N,"InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3",CON1C(=O)C(=CN=C(SC)SC)c2ccccc21,C13H14N2O2S2,pos_1_minus1proton1magnesium,294.049669688,JJQPWCPYNJNWID,Alkaloids,,,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
7111,485,46,Alkaloids,Fatty acyls,Hydrocarbons,0.6177879,ISDB,JILCEWWZTBBOFS-UHFFFAOYSA-N,"InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3",CNc1c(C)n(C)n(-c2ccccc2)c1=O,C12H15N3O,,217.1215121,JILCEWWZTBBOFS,Alkaloids,Tryptophan alkaloids,Quinoline alkaloids,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,3.97115159034729
7112,484,270,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,JFFANXXIOVCBBG-PYIPWEHNSA-N,"InChI=1S/C19H33NO4/c1-4-5-6-7-8-9-11-14(2)17(21)15(3)18(22)20-13-10-12-16(20)19(23)24/h11,15-17,21H,4-10,12-13H2,1-3H3,(H,23,24)/b14-11+/t15-,16+,17-/m1/s1",CCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,C19H33NO4,pos_1_1proton1isopropanol,339.24095853599994,JFFANXXIOVCBBG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7113,483,-1,,,,0.0,MS1_match,OQZPHKHJQADXAS-CKMVWSRUSA-N,"InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1",O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12,C15H17NO7,pos_1_1potassium,323.100501884,OQZPHKHJQADXAS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7114,482,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1proton1ammonium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
7115,482,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.0,MS1_match,HUSISCNTLUEZCN-DTYSIQRPSA-N,"InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,C27H46O9,pos_1_1proton1ammonium,514.314183052,HUSISCNTLUEZCN,Fatty acids,Glycerolipids,Glycosylmonoacylglycerols,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
7116,481,148,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,0.0,MS1_match,VUMZOPMHFVDIMF-NLLHOBBWSA-N,"InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1",C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1ccccc12,C29H28N4,pos_2_1magnesium,432.231396896,VUMZOPMHFVDIMF,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7117,480,49,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_2_2sodium,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
7118,479,-1,,,,0.2644202,ISDB,NSOPGAYUGBZWHL-YTWBPVBXSA-N,"InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C39H64O5,,612.475375148,NSOPGAYUGBZWHL,Fatty acids,Glycerolipids,Triacylglycerols,Glycine max,681762.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Glycine'],['Glycine max'],4,0,5.05768084526062
7119,479,-1,,,,0.2644202,ISDB,NSOPGAYUGBZWHL-UHFFFAOYSA-N,"InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3",CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCC=CCC=CCC,C39H64O5,,612.475375148,NSOPGAYUGBZWHL,Fatty acids,Glycerolipids,Triacylglycerols,Halimodendron halodendron,761641.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Caraganeae'],['Halimodendron'],['Halimodendron halodendron'],4,0,5.05768084526062
7120,479,-1,,,,0.2644202,ISDB,NSOPGAYUGBZWHL-UHFFFAOYSA-N,"InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3",CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCC=CCC=CCC,C39H64O5,,612.475375148,NSOPGAYUGBZWHL,Fatty acids,Glycerolipids,Triacylglycerols,Angelica sinensis,182228.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica sinensis'],4,0,5.05768084526062
7121,477,-1,,,,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1sodium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7122,477,-1,,,,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1sodium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7123,477,-1,,,,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1sodium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7124,477,-1,,,,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1sodium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7125,477,-1,,,,0.0,MS1_match,PJWIPEXIFFQAQZ-PUFIMZNGSA-N,"InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1",O=C(O)C(=O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,C7H13O10P,pos_1_1proton1isopropanol,288.024633246,PJWIPEXIFFQAQZ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7126,476,-1,,,,0.0,MS1_match,ABHFLYVGOLPRKB-FCIURPBASA-O,"InChI=1S/C42H46O22/c43-14-26-30(49)33(52)36(55)40(61-26)59-24-12-21(47)11-23-22(24)13-25(38(58-23)18-4-8-20(46)9-5-18)60-42-39(64-41-37(56)34(53)31(50)27(15-44)62-41)35(54)32(51)28(63-42)16-57-29(48)10-3-17-1-6-19(45)7-2-17/h1-13,26-28,30-37,39-44,49-56H,14-16H2,(H2-,45,46,47,48)/p+1/t26-,27-,28-,30+,31+,32+,33-,34-,35-,36+,37-,39+,40+,41-,42+/m0/s1",O=C1C=CC(=C2Oc3cc(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C=C2O[C@@H]2O[C@@H](C[O+]=C(O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C1,C42H47O22+,pos_3_3sodium,903.25534956409,ABHFLYVGOLPRKB,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7127,474,52,Amino acids and Peptides,Small peptides,Aminoacids,0.53833497,ISDB,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.153339862823486
7128,473,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1proton1ammonium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7129,473,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1proton1ammonium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7130,473,-1,,,,0.0,MS1_match,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,C18H32O16,pos_1_1proton1ammonium,504.1690349439997,MUPFEKGTMRGPLJ,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7131,473,-1,,,,0.0,MS1_match,VAWYEUIPHLMNNF-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1proton1ammonium,504.16903494399975,VAWYEUIPHLMNNF,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7132,473,-1,,,,0.0,MS1_match,QWIZNVHXZXRPDR-WSCXOGSTSA-N,"InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,C18H32O16,pos_1_1proton1ammonium,504.1690349439998,QWIZNVHXZXRPDR,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7133,473,-1,,,,0.0,MS1_match,ODEHMIGXGLNAKK-OESPXIITSA-N,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,C18H32O16,pos_1_1proton1ammonium,504.16903494399975,ODEHMIGXGLNAKK,Carbohydrates,Saccharides,Disaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7134,470,19,Fatty acids,Sphingolipids,Sphingoid bases,0.5838663,ISDB,SAHCQBPGXQFTRA-UHFFFAOYSA-N,"InChI=1S/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,20,22-28,30-34H,2-5,8,11-19H2,1H3,(H,35,36)",CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,C27H49O12P,,596.2961636379998,SAHCQBPGXQFTRA,Fatty acids,Glycerophospholipids,Glycerophosphoinositols,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,1,6.8354651927948
7135,469,19,Fatty acids,Sphingolipids,Sphingoid bases,0.8039606,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.715842485427856
7136,469,19,Fatty acids,Sphingolipids,Sphingoid bases,0.8039606,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.715842485427856
7137,469,19,Fatty acids,Sphingolipids,Sphingoid bases,0.8039606,ISDB,VZCCETWTMQHEPK-QNEBEIHSSA-N,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,C18H30O2,,278.2245802,VZCCETWTMQHEPK,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,9.715842485427856
7138,468,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,VYKLRWGPNUVKNC-IRIVYCKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1",CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
7139,468,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,VYKLRWGPNUVKNC-HNSJSBKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_2MFe,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
7140,468,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,KPQMCAKZRXOZLB-ZOLRFCATSA-N,"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O,C13H20O3,pos_2MFe,224.1412445,KPQMCAKZRXOZLB,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0
7141,467,97,Amino acids and Peptides,Oligopeptides,Lipopeptides,0.2503649,ISDB,UADSYHULFVDMCJ-HFNSIDMNSA-N,"InChI=1S/C26H40ClNO6/c1-4-5-6-7-9-12-21(32-3)13-10-8-11-14-24(31)28-18-20(17-27)26-23(30)16-15-22(25(26)34-26)33-19(2)29/h8,10,17,21-22,25H,4-7,9,11-16,18H2,1-3H3,(H,28,31)/b10-8+,20-17-/t21-,22-,25-,26+/m0/s1",CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)[C@]12O[C@H]1[C@@H](OC(C)=O)CCC2=O)OC,C26H40ClNO6,,497.25441568,UADSYHULFVDMCJ,Amino acids and Peptides,Oligopeptides,Lipopeptides,Lyngbya majuscula,588158.0,['Bacteria'],['Unknown'],['Cyanobacteria'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Lyngbya'],['Lyngbya majuscula'],0,3,2.5014595985412598
7142,467,97,Amino acids and Peptides,Oligopeptides,Lipopeptides,0.2503649,ISDB,UADSYHULFVDMCJ-HAXZSZBCSA-N,"InChI=1S/C26H40ClNO6/c1-4-5-6-7-9-12-21(32-3)13-10-8-11-14-24(31)28-18-20(17-27)26-23(30)16-15-22(25(26)34-26)33-19(2)29/h8,10,17,21-22,25H,4-7,9,11-16,18H2,1-3H3,(H,28,31)/b10-8+,20-17-/t21-,22+,25-,26+/m0/s1",CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)[C@]12O[C@H]1[C@H](OC(C)=O)CCC2=O)OC,C26H40ClNO6,,497.25441568,UADSYHULFVDMCJ,Amino acids and Peptides,Oligopeptides,Lipopeptides,Okeania hirsuta,5376671.0,['Bacteria'],['Unknown'],['Cyanobacteria'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Oscillatoria'],['Okeania hirsuta'],0,3,2.5014595985412598
7143,465,404,Fatty acids,Octadecanoids,Other Octadecanoids,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1proton1ammonium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7144,463,-1,,,,0.0,MS1_match,ZMPGJEYFRZCHQC-UHFFFAOYSA-N,"InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1",C[N+](C)(C)CCOC(=O)c1cccnc1,C11H17N2O2+,pos_2MNa,209.12845420409,ZMPGJEYFRZCHQC,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7145,461,-1,,,,0.60891,ISDB,,,,,,,LLXSYSYKRFHUPF,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.4356400966644287
7146,459,-1,,,,0.0,MS1_match,NVVRMRVCLWOKDH-UHFFFAOYSA-N,"InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3",COc1cc(C(O)C(CO)Oc2c(OC)cc(C(O)C(O)CO)cc2OC)ccc1O,C21H28O10,pos_2_1proton1sodium,440.1682470959999,NVVRMRVCLWOKDH,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7147,455,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.6409529,ISDB,HZZBTVOUGFOQSZ-VQHVLOKHSA-N,"InChI=1S/C11H16O2/c1-8(2)10-6-4-5-9(10)7-11(12)13-3/h7,10H,1,4-6H2,2-3H3/b9-7+",C=C(C)C1CCC/C1=C\C(=O)OC,C11H16O2,,180.115029752,HZZBTVOUGFOQSZ,Terpenoids,Monoterpenoids,Menthane monoterpenoids,Ammodaucus leucotrichus,771850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Scandiceae'],['Ammodaucus'],['Ammodaucus leucotrichus'],4,2,7.563811540603638
7148,453,146,Terpenoids,Triterpenoids,Malabaricane triterpenoids,0.0,MS1_match,KCSCTOANDBOIGV-PMLUYZPCSA-N,"InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30-/m0/s1",CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C,C30H52O2,pos_1_1proton1ethylamine,444.396730904,KCSCTOANDBOIGV,Terpenoids,Triterpenoids,Malabaricane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7149,451,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,LIOOJQZRNLJKMU-HHMSBIESSA-N,"InChI=1S/C15H20O8/c16-5-1-2-8-3-4-10(9(18)6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,6,11-21H,5,7H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C15H20O8,pos_1_1proton1ammonium,328.1158176,LIOOJQZRNLJKMU,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7150,450,49,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,WNLVXSRACLAFOL-AQASXUMVSA-N,"InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h10-13H,2-9H2,1H3,(H,15,16)/b11-10+,13-12+",CCCCCCCCC/C=C/C=C/C(=O)O,C14H24O2,pos_2_2proton2acetonitrile,224.177630008,WNLVXSRACLAFOL,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
7151,446,16,Alkaloids,Ornithine alkaloids,Polyamines,0.5664552,ISDB,,,,,,,VWGZHNDNCJLJRW,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.2658207416534424
7152,444,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,CPPDWYIPKSSNNM-UHFFFAOYSA-N,"InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)",O=C(O)CNC(=O)Cc1ccc(O)cc1,C10H11NO4,pos_1_1proton1ethylamine,209.068807832,CPPDWYIPKSSNNM,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
7153,444,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,JBCLFWXMTIKCCB-VIFPVBQESA-N,"InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1",NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,C11H14N2O3,pos_1_1proton1methanol,222.100442308,JBCLFWXMTIKCCB,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
7154,444,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,HSMNQINEKMPTIC-UHFFFAOYSA-N,"InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)",Nc1ccc(C(=O)NCC(=O)O)cc1,C9H10N2O3,pos_1_1proton1isopropanol,194.06914218,HSMNQINEKMPTIC,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
7155,440,453,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,IXQKXEUSCPEQRD-DKRGWESNSA-N,"InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H46O8,pos_1_1sodium,558.3192684319998,IXQKXEUSCPEQRD,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5
7156,440,453,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,0.0,MS1_match,IXQKXEUSCPEQRD-DKRGWESNSA-N,"InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,C32H46O8,pos_1_1sodium,558.3192684319998,IXQKXEUSCPEQRD,Terpenoids,Triterpenoids,Cucurbitane triterpenoids,Iberis umbellata,787838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Iberideae'],['Iberis'],['Iberis umbellata'],6,3,7.5
7157,438,218,Amino acids and Peptides,Small peptides,Aminoacids,0.7975826,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,8.690330505371094
7158,438,218,Amino acids and Peptides,Small peptides,Aminoacids,0.7975826,ISDB,YDGMGEXADBMOMJ-LURJTMIESA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=N)NCCC[C@H](N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,8.690330505371094
7159,438,218,Amino acids and Peptides,Small peptides,Aminoacids,0.7975826,ISDB,YDGMGEXADBMOMJ-UHFFFAOYSA-N,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)",CN(C)C(=N)NCCCC(N)C(=O)O,C8H18N4O2,,202.142975816,YDGMGEXADBMOMJ,Amino acids and Peptides,Small peptides,Aminoacids,Vicia faba,539544.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Fabeae'],['Vicia'],['Vicia faba'],4,3,8.690330505371094
7160,434,32,,,,0.0,MS1_match,YHHSONZFOIEMCP-UHFFFAOYSA-O,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",C[N+](C)(C)CCOP(=O)(O)O,C5H15NO4P+,pos_1_1proton,184.07332101009,YHHSONZFOIEMCP,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7161,434,32,,,,0.0,MS1_match,YMDXZJFXQJVXBF-STHAYSLISA-N,"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1",C[C@@H]1O[C@@H]1P(=O)(O)O,C3H7O4P,pos_1_1proton1ethylamine,138.008195334,YMDXZJFXQJVXBF,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7162,429,-1,,,,0.0,MS1_match,OOUTWVMJGMVRQF-WEUMLELHSA-N,"InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22-,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1",CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)CCC2(C)C)C(C)(C)C[C@H](O)C1=O,C40H52O3,pos_1_1proton1methanol,580.391645524,OOUTWVMJGMVRQF,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7163,428,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,HJCMDXDYPOUFDY-WHFBIAKZSA-N,"InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,C8H15N3O4,pos_2MK,217.10625596,HJCMDXDYPOUFDY,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7164,427,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,KKADPXVIOXHVKN-UHFFFAOYSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)",O=C(O)C(=O)Cc1ccc(O)cc1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,KKADPXVIOXHVKN,Shikimates and Phenylpropanoids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7165,427,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,1,6.5
7166,427,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
7167,427,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
7168,427,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7169,427,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
7170,427,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
7171,427,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",O=C(O)/C=C/c1ccc(O)c(O)c1,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,QAIPRVGONGVQAS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,1,6.5
7172,427,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,BSYNRYMUTXBXSQ-UHFFFAOYSA-N,"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",CC(=O)Oc1ccccc1C(=O)O,C9H8O4,pos_1_1proton2acetonitrile,180.042258736,BSYNRYMUTXBXSQ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
7173,423,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7174,423,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7175,423,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7176,423,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7177,423,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,LWEHRPZXRYZMDC-UJPOAAIJSA-N,"InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1",COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O8,pos_1_1proton1acetonitrile,302.100167536,LWEHRPZXRYZMDC,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7178,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
7179,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
7180,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7181,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
7182,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7183,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
7184,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
7185,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7186,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
7187,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7188,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
7189,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
7190,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-PYOHOBBFSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7191,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
7192,422,-1,,,,0.0,MS1_match,NPJICTMALKLTFW-OFUAXYCQSA-N,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,C35H60O6,pos_1_1potassium,576.43898964,NPJICTMALKLTFW,Terpenoids,Steroids,Stigmastane steroids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7193,421,591,Alkaloids,Diterpenoids,Norkaurane diterpenoids,0.39667404,ISDB,SDJMNNDDHQWWJH-UXCAXZQLSA-N,"InChI=1S/C18H26O3/c1-16-6-5-14(20)8-12(16)4-7-17-9-13(2-3-15(16)17)18(21,10-17)11-19/h5-6,12-13,15,19,21H,2-4,7-11H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1",C[C@@]12C=CC(=O)C[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3,C18H26O3,,290.188194692,SDJMNNDDHQWWJH,Terpenoids,Diterpenoids,Norkaurane diterpenoids,Diplospora dubia,729058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Coffeeae'],['Diplospora'],['Diplospora dubia'],4,3,7.086696147918701
7194,418,745,Amino acids and Peptides,Aminosugars and aminoglycosides,Phenylethanoids,0.0,MS1_match,OVRNDRQMDRJTHS-FMDGEEDCSA-N,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,C8H15NO6,pos_1_1proton1isopropanol,221.0899372,OVRNDRQMDRJTHS,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
7195,418,745,Amino acids and Peptides,Aminosugars and aminoglycosides,Phenylethanoids,0.0,MS1_match,MBLBDJOUHNCFQT-LXGUWJNJSA-N,"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1",CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,C8H15NO6,pos_1_1proton1isopropanol,221.0899372,MBLBDJOUHNCFQT,Carbohydrates,Aminosugars and aminoglycosides,Aminosugars,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
7196,416,416,Alkaloids,Small peptides,Dipeptides,0.0,MS1_match,AIVDIFJVLZSYIK-CWKFCGSDSA-N,"InChI=1S/C8H16O5/c1-10-5-4-13-8(9)7(12-3)6(5)11-2/h5-9H,4H2,1-3H3/t5-,6+,7-,8+/m1/s1",CO[C@@H]1[C@@H](OC)[C@H](OC)CO[C@@H]1O,C8H16O5,pos_1_1proton1acetonitrile,192.099773612,AIVDIFJVLZSYIK,Carbohydrates,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7197,412,277,Carbohydrates,Pseudoalkaloids,pteridine alkaloids,0.0,MS1_match,AUNGANRZJHBGPY-SCRDCRAPSA-N,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,C17H20N4O6,pos_1_1sodium,376.13828436,AUNGANRZJHBGPY,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
7198,412,277,Carbohydrates,Pseudoalkaloids,pteridine alkaloids,0.0,MS1_match,AUNGANRZJHBGPY-SCRDCRAPSA-N,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,C17H20N4O6,pos_1_1sodium,376.13828436,AUNGANRZJHBGPY,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7199,410,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,VVOAZFWZEDHOOU-UHFFFAOYSA-N,"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,C18H18O2,pos_1_1proton1dmso,266.130679816,VVOAZFWZEDHOOU,Shikimates and Phenylpropanoids,Lignans,Neolignans,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7200,406,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.524832,ISDB,WGNPLLQDSRTCDM-NTOOMZLOSA-N,"InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(20)16(2)19-17/h4-5,8-13,16-20H,3,6-7,14-15H2,1-2H3/b5-4+,9-8+,11-10+,13-12+/t16-,17+,18+/m0/s1",CC/C=C/CC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)N1,C18H29NO,,275.224914548,WGNPLLQDSRTCDM,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Corydendrium parasiticum,4712629.0,['Eukaryota'],['Metazoa'],['Cnidaria'],['Hydrozoa'],['Anthoathecata'],['Oceaniidae'],['Unknown'],['Corydendrium'],['Corydendrium parasiticum'],2,1,4.59932804107666
7201,405,781,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.67882437,ISDB,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,9.71529746055603
7202,404,-1,,,,0.302701,ISDB,RLGBUTVIBWFTRW-IIEYBPOLSA-N,"InChI=1S/C27H36O3/c1-24(2)20-11-13-27-12-10-18(26(4,30)16-27)14-21(27)25(20,3)15-19(23(24)29)22(28)17-8-6-5-7-9-17/h5-10,12,18-22,28,30H,11,13-16H2,1-4H3/t18-,19+,20+,21-,22+,25+,26-,27+/m0/s1",CC1(C)C(=O)[C@@H]([C@H](O)c2ccccc2)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@H](C[C@H]12)[C@@](C)(O)C3,C27H36O3,,408.266445012,RLGBUTVIBWFTRW,Terpenoids,Diterpenoids,Atisane diterpenoids,Androstachys johnsonii,510615.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Picrodendraceae'],['Unknown'],['Androstachys'],['Androstachys johnsonii'],4,0,5.210803985595703
7203,402,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1isopropanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
7204,402,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1isopropanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7205,402,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1isopropanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7206,402,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1isopropanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
7207,402,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QIVBCDIJIAJPQS-VIFPVBQESA-N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,C11H12N2O2,pos_1_1proton1isopropanol,204.089877624,QIVBCDIJIAJPQS,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7208,400,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5
7209,400,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
7210,400,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
7211,400,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7212,400,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7213,400,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7214,400,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5
7215,400,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
7216,397,19,Fatty acids,Sphingolipids,Sphingoid bases,0.609969,ISDB,MLBWOYIGPAJIRN-UHFFFAOYSA-N,"InChI=1S/C27H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h3-4,6-7,9-10,20,22-28,30-34H,2,5,8,11-19H2,1H3,(H,35,36)",CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,C27H47O12P,,594.2805135739998,MLBWOYIGPAJIRN,Fatty acids,Glycerophospholipids,Glycerophosphoinositols,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],1,1,3.939876079559326
7217,396,68,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,PCLHVGYGQYOJEF-UHFFFAOYSA-N,"InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,C28H46O3,pos_1_1proton,430.344695332,PCLHVGYGQYOJEF,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
7218,393,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,DFPMSGMNTNDNHN-ZPHOTFPESA-N,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H32O14,pos_1_1proton1ethylamine,580.179205704,DFPMSGMNTNDNHN,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7219,392,-1,,,,0.0,MS1_match,ZGNGGJLVZZHLQM-ZRFIDHNTSA-N,"InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1",CCC(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,C13H18N5O8P,pos_1_1proton1methanol,403.089299166,ZGNGGJLVZZHLQM,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7220,392,-1,,,,0.0,MS1_match,RNVUDWOQYYWXBJ-IEGSVRCHSA-N,"InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20-/m0/s1",O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C20H18O10,pos_1_1proton1ammonium,418.089996776,RNVUDWOQYYWXBJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
7221,392,-1,,,,0.0,MS1_match,RNVUDWOQYYWXBJ-IEGSVRCHSA-N,"InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20-/m0/s1",O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,C20H18O10,pos_1_1proton1ammonium,418.089996776,RNVUDWOQYYWXBJ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
7222,392,-1,,,,0.0,MS1_match,QPYDCJVVRNLLMG-UHFFFAOYSA-N,"InChI=1S/C36H36O20/c37-11-23-28(45)32(49)34(56-35-33(50)31(48)29(46)24(55-35)12-51-25(43)6-2-13-1-4-15(38)17(40)7-13)36(54-23)53-22-10-21-26(30(47)27(22)44)19(42)9-20(52-21)14-3-5-16(39)18(41)8-14/h1-10,23-24,28-29,31-41,44-50H,11-12H2",O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2C(Oc3cc4oc(-c5ccc(O)c(O)c5)cc(=O)c4c(O)c3O)OC(CO)C(O)C2O)C(O)C(O)C1O,C36H36O20,pos_2_2proton2acetonitrile,788.179993552,QPYDCJVVRNLLMG,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alyssum lenense,957165.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Alyssum'],['Alyssum lenense'],6,0,6.0
7223,389,19,Fatty acids,Sphingolipids,Sphingoid bases,0.5416804,ISDB,FYXJKENJKALVIL-UHFFFAOYSA-N,"InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(24)18-20/h17-19,23-24H,2-16H2,1H3",CCCCCCCCCCCCCCCCc1cc(O)cc(O)c1,C22H38O2,,334.287180456,FYXJKENJKALVIL,Polyketides,Aromatic polyketides,Catechols with side chains,Nidorella podocephala,7598379.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Nidorella'],['Nidorella podocephala'],4,0,6.16672158241272
7224,388,19,Fatty acids,Sphingolipids,Sphingoid bases,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1proton1ammonium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7225,388,19,Fatty acids,Sphingolipids,Sphingoid bases,0.0,MS1_match,KDYAPQVYJXUQNY-OPHDRXFHSA-N,"InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C51H84O15,pos_1_1proton1ammonium,936.5810219880002,KDYAPQVYJXUQNY,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7226,386,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,KSMVZQYAVGTKIV-UHFFFAOYSA-N,"InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3",CCCCCCCCCC=O,C10H20O,pos_1_1proton1ammonium,156.15141526,KSMVZQYAVGTKIV,Fatty acids,Fatty acyls,Fatty aldehydes,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
7227,386,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,KSMVZQYAVGTKIV-UHFFFAOYSA-N,"InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3",CCCCCCCCCC=O,C10H20O,pos_1_1proton1ammonium,156.15141526,KSMVZQYAVGTKIV,Fatty acids,Fatty acyls,Fatty aldehydes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7228,386,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,VSMOENVRRABVKN-MRVPVSSYSA-N,"InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1",C=C[C@@H](O)CCCCC,C8H16O,pos_1_1proton1ethylamine,128.120115132,VSMOENVRRABVKN,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7229,386,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.0,MS1_match,RHLVCLIPMVJYKS-UHFFFAOYSA-N,"InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3",CCCCCC(=O)CC,C8H16O,pos_1_1proton1ethylamine,128.120115132,RHLVCLIPMVJYKS,Fatty acids,Fatty acyls,Oxygenated hydrocarbons,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7230,385,-1,,,,0.50356925,ISDB,BCNPTKKIVMTZFO-BWEORVRESA-N,"InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9-,18-11+/t20-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=O)C(C)(C)C[C@H](O)C1,C22H30O2,,326.2245802,BCNPTKKIVMTZFO,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,6.01427698135376
7231,385,-1,,,,0.50356925,ISDB,BCNPTKKIVMTZFO-UHFFFAOYSA-N,"InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3",CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=O,C22H30O2,,326.2245802,BCNPTKKIVMTZFO,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,0,6.01427698135376
7232,384,-1,,,,0.0,MS1_match,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7233,384,-1,,,,0.0,MS1_match,WBHHMMIMDMUBKC-QJWNTBNXSA-N,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,WBHHMMIMDMUBKC,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Paysonia densipila,146293.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Paysonia'],['Paysonia densipila'],6,0,6.0
7234,384,-1,,,,0.0,MS1_match,JQNQKNGCSLCPDE-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)",O=C(O)C=CCCCCCCCCCCCCCCCO,C18H34O3,pos_1_1proton1acetonitrile,298.250794948,JQNQKNGCSLCPDE,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7235,384,-1,,,,0.0,MS1_match,YVWMHFYOIJMUMN-CYZWUHAYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+",CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,YVWMHFYOIJMUMN,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
7236,384,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-RWUWUJKWSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m0/s1",CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7237,384,-1,,,,0.0,MS1_match,RIGGEAZDTKMXSI-UHFFFAOYSA-N,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)",CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,C18H30O3,pos_1_1proton1ethylamine,294.21949482,RIGGEAZDTKMXSI,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7238,383,52,Amino acids and Peptides,Small peptides,Aminoacids,0.4787595,ISDB,HSNKJGULIIPHCI-OLZOCXBDSA-N,"InChI=1S/C13H19NO/c1-14-9-5-8-12(14)10-13(15)11-6-3-2-4-7-11/h2-4,6-7,12-13,15H,5,8-10H2,1H3/t12-,13+/m1/s1",CN1CCC[C@@H]1C[C@H](O)c1ccccc1,C13H19NO,,205.146664228,HSNKJGULIIPHCI,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Sedum oryzifolium,810625.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Sedum'],['Sedum oryzifolium'],4,0,5.915037989616394
7239,383,52,Amino acids and Peptides,Small peptides,Aminoacids,0.4787595,ISDB,HSNKJGULIIPHCI-OLZOCXBDSA-N,"InChI=1S/C13H19NO/c1-14-9-5-8-12(14)10-13(15)11-6-3-2-4-7-11/h2-4,6-7,12-13,15H,5,8-10H2,1H3/t12-,13+/m1/s1",CN1CCC[C@@H]1C[C@H](O)c1ccccc1,C13H19NO,,205.146664228,HSNKJGULIIPHCI,Alkaloids,Lysine alkaloids,Piperidine alkaloids,Sedum japonicum,260968.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Saxifragales'],['Crassulaceae'],['Unknown'],['Sedum'],['Sedum japonicum'],4,0,5.915037989616394
7240,382,-1,,,,0.0,MS1_match,WTFXTQVDAKGDEY-UHFFFAOYSA-N,"InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)",C=C(OC1C=C(C(=O)O)C=CC1O)C(=O)O,C10H10O6,pos_1_1proton1ethylamine,226.04773804,WTFXTQVDAKGDEY,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7241,382,-1,,,,0.0,MS1_match,FPWMCUPFBRFMLH-XGAOUMNUSA-N,"InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+",O=C(O)C(=O)C[C@]1(C(=O)O)C=C[C@@H](O)C=C1,C10H10O6,pos_1_1proton1ethylamine,226.04773804,FPWMCUPFBRFMLH,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7242,382,-1,,,,0.0,MS1_match,HBCFZAXOSTUEHA-ZSOJELSESA-N,"InChI=1S/C12H17NO6/c13-6-12(3-1-2-4-12)19-11-10(17)9(16)8(15)7(5-14)18-11/h1,3,7-11,14-17H,2,4-5H2/t7-,8-,9+,10-,11+,12+/m1/s1",N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CCC1,C12H17NO6,pos_1_1proton,271.105587264,HBCFZAXOSTUEHA,Amino acids and Peptides,Amino acid glycosides,Cyanogenic glycosides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7243,381,19,Fatty acids,Sphingolipids,Sphingoid bases,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea purpurea,87526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea purpurea'],1,1,3.251156806945801
7244,381,19,Fatty acids,Sphingolipids,Sphingoid bases,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sintenense,5478628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sintenense'],1,1,3.251156806945801
7245,381,19,Fatty acids,Sphingolipids,Sphingoid bases,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Valsa sordida,382306.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Diaporthales'],['Valsaceae'],['Unknown'],['Valsa'],['Valsa sordida'],1,1,3.251156806945801
7246,381,19,Fatty acids,Sphingolipids,Sphingoid bases,0.4377892,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],1,1,3.251156806945801
7247,381,19,Fatty acids,Sphingolipids,Sphingoid bases,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper peepuloides,6031282.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper peepuloides'],1,1,3.251156806945801
7248,381,19,Fatty acids,Sphingolipids,Sphingoid bases,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,1,3.251156806945801
7249,381,19,Fatty acids,Sphingolipids,Sphingoid bases,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Leucocyclus formosus,616330.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Leucocyclus'],['Leucocyclus formosus'],1,1,3.251156806945801
7250,381,19,Fatty acids,Sphingolipids,Sphingoid bases,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper formosum,6030745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper formosum'],1,1,3.251156806945801
7251,381,19,Fatty acids,Sphingolipids,Sphingoid bases,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Anacyclus pyrethrum,531427.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Anacyclus'],['Anacyclus pyrethrum'],1,1,3.251156806945801
7252,381,19,Fatty acids,Sphingolipids,Sphingoid bases,0.4377892,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],1,1,3.251156806945801
7253,381,19,Fatty acids,Sphingolipids,Sphingoid bases,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],1,1,3.251156806945801
7254,381,19,Fatty acids,Sphingolipids,Sphingoid bases,0.4377892,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],1,1,3.251156806945801
7255,381,19,Fatty acids,Sphingolipids,Sphingoid bases,0.4377892,ISDB,BBRMJCAPNGJKEM-UHFFFAOYSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)",CCCCCCCC=CC=CC(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea angustifolia,618371.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea angustifolia'],1,1,3.251156806945801
7256,381,19,Fatty acids,Sphingolipids,Sphingoid bases,0.4377892,ISDB,BBRMJCAPNGJKEM-AQASXUMVSA-N,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",CCCCCCC/C=C/C=C/C(=O)NCC(C)C,C16H29NO,,251.224914548,BBRMJCAPNGJKEM,Fatty acids,Fatty amides,N-acyl amines,Echinacea pallida,608924.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Echinacea'],['Echinacea pallida'],1,1,3.251156806945801
7257,379,57,Amino acids and Peptides,Phenylpropanoids (C6-C3),Polyamines,0.0,MS1_match,XBIHRHGPVYQHDQ-ZDUSSCGKSA-N,"InChI=1S/C8H18N2O2S/c1-13(12)7-5-3-2-4-6-10-8(9)11/h2-7H2,1H3,(H3,9,10,11)/t13-/m0/s1",C[S@+]([O-])CCCCCCNC(N)=O,C8H18N2O2S,pos_2MK,206.108898816,XBIHRHGPVYQHDQ,Alkaloids,Ornithine alkaloids,Polyamines,Diptychocarpus strictus,456138.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Chorisporeae'],['Diptychocarpus'],['Diptychocarpus strictus'],6,3,7.5
7258,378,-1,,,,0.28928655,ISDB,MWEPRWWNHJVNMU-KNWYRSANSA-N,"InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23(28)25(6)17-22(27)16-24(25,4)5/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,25-/m0/s1",C/C(C=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C,C25H34O3,,382.250794948,MWEPRWWNHJVNMU,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,5.157146215438843
7259,376,420,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.3246528,ISDB,ODBLHEXUDAPZAU-UHFFFAOYSA-N,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",O=C(O)CC(C(=O)O)C(O)C(=O)O,C6H8O7,,192.027002596,ODBLHEXUDAPZAU,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.798611164093018
7260,372,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
7261,372,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7262,372,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7263,372,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,AGPKZVBTJJNPAG-WHFBIAKZSA-N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,AGPKZVBTJJNPAG,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
7264,372,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-UHFFFAOYSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",CC(C)CC(N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7265,372,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,3,7.5
7266,372,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
7267,372,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ROHFNLRQFUQHCH-YFKPBYRVSA-N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@H](N)C(=O)O,C6H13NO2,pos_1_1proton1isopropanol,131.094628656,ROHFNLRQFUQHCH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7268,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Baccharis linearis,7600010.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Baccharis'],['Baccharis linearis'],4,3,6.735255479812622
7269,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Helianthus hirsutus,1020858.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Helianthus'],['Helianthus hirsutus'],4,3,6.735255479812622
7270,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Madia sativa,859745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Madieae'],['Madia'],['Madia sativa'],4,3,6.735255479812622
7271,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Ageratina glechonophylla,1007561.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Ageratina'],['Ageratina glechonophylla'],4,3,6.735255479812622
7272,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Helianthella uniflora,1010688.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Helianthella'],['Helianthella uniflora'],4,3,6.735255479812622
7273,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Hemizonia congesta,1042853.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Madieae'],['Hemizonia'],['Hemizonia congesta'],4,3,6.735255479812622
7274,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Ageratina adenophora,1007563.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Ageratina'],['Ageratina adenophora'],4,3,6.735255479812622
7275,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Baccharis santelicis,5794721.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Baccharis'],['Baccharis santelicis'],4,3,6.735255479812622
7276,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Helianthella quinquenervis,464955.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Helianthella'],['Helianthella quinquenervis'],4,3,6.735255479812622
7277,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Baccharis concinna,6056118.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Baccharis'],['Baccharis concinna'],4,3,6.735255479812622
7278,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Arnica amplexicaulis,5541644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Madieae'],['Arnica'],['Arnica amplexicaulis'],4,3,6.735255479812622
7279,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Ageratina altissima,345514.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Ageratina'],['Ageratina altissima'],4,3,6.735255479812622
7280,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Helianthus annuus,515712.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Helianthus'],['Helianthus annuus'],4,3,6.735255479812622
7281,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Viguiera pazensis,1032191.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Viguiera'],['Viguiera pazensis'],4,3,6.735255479812622
7282,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Baccharis calvescens,7599875.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Baccharis'],['Baccharis calvescens'],4,3,6.735255479812622
7283,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Stomatanthes corumbensis,5739767.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Stomatanthes'],['Stomatanthes corumbensis'],4,3,6.735255479812622
7284,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Tithonia diversifolia,32107.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Tithonia'],['Tithonia diversifolia'],4,3,6.735255479812622
7285,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Baccharis quitensis,7600145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Baccharis'],['Baccharis quitensis'],4,3,6.735255479812622
7286,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Arnica lessingii,942732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Madieae'],['Arnica'],['Arnica lessingii'],4,3,6.735255479812622
7287,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Xanthium strumarium,709045.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Xanthium'],['Xanthium strumarium'],4,3,6.735255479812622
7288,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Xanthium pungens,7051609.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Xanthium'],['Xanthium pungens'],4,3,6.735255479812622
7289,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Centromadia fitchii,3899669.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Madieae'],['Centromadia'],['Centromadia fitchii'],4,3,6.735255479812622
7290,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Bejaranoa semistriata,5920807.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Bejaranoa'],['Bejaranoa semistriata'],4,3,6.735255479812622
7291,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Calea triantha,7606980.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Neurolaeneae'],['Calea'],['Calea triantha'],4,3,6.735255479812622
7292,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Calea hispida,7606881.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Neurolaeneae'],['Calea'],['Calea hispida'],4,3,6.735255479812622
7293,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Vitex agnus-castus,988127.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Lamiaceae'],['Unknown'],['Vitex'],['Vitex agnus-castus'],4,3,6.735255479812622
7294,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Calea morii,7606916.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Neurolaeneae'],['Calea'],['Calea morii'],4,3,6.735255479812622
7295,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Calea pilosa,7606941.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Neurolaeneae'],['Calea'],['Calea pilosa'],4,3,6.735255479812622
7296,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Ageratum conyzoides,885278.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Ageratum'],['Ageratum conyzoides'],4,3,6.735255479812622
7297,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Leucoblepharis subsessilis,7051229.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Athroismeae'],['Leucoblepharis'],['Leucoblepharis subsessilis'],4,3,6.735255479812622
7298,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Xanthium chinense,709045.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Xanthium'],['Xanthium strumarium'],4,3,6.735255479812622
7299,370,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.30881387,ISDB,ZAJTXVHECZCXLH-UHFFFAOYSA-N,"InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3",CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,C13H14O2,,202.099379688,ZAJTXVHECZCXLH,Terpenoids,Meroterpenoids,Merohemiterpenoids,Trichogonia salviifolia,5739079.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Eupatorieae'],['Trichogonia'],['Trichogonia salviifolia'],4,3,6.735255479812622
7300,367,68,Terpenoids,Steroids,Ergostane steroids,0.0,MS1_match,MKODUFPLOJRPAO-KNOFZFNKSA-N,"InChI=1S/C27H42O/c1-23(2)20-11-15-27(6)21(25(20,4)14-12-22(23)28)10-9-19-18-8-7-13-24(18,3)16-17-26(19,27)5/h8,19-21H,7,9-17H2,1-6H3/t19-,20+,21-,24-,25+,26-,27-/m1/s1",CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4C5=CCC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,C27H42O,pos_1_1proton1methanol,382.323565964,MKODUFPLOJRPAO,Terpenoids,Triterpenoids,Lupane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7301,366,25,Terpenoids,Eicosanoids,Acyclic monoterpenoids,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_2MHNH3,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5
7302,366,25,Terpenoids,Eicosanoids,Acyclic monoterpenoids,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_2MHNH3,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5
7303,365,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,3,7.5
7304,365,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,RUVINXPYWBROJD-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3",CC=Cc1ccc(OC)cc1,C10H12O,pos_1_1proton1methanol,148.088815004,RUVINXPYWBROJD,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,3,7.5
7305,365,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7306,365,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7307,365,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7308,365,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
7309,365,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,3,7.5
7310,365,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",O=CCc1ccccc1,C8H8O,pos_1_1proton1isopropanol,120.057514876,DTUQWGWMVIHBKE,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
7311,362,-1,,,,0.0,MS1_match,PLUBXMRUUVWRLT-UHFFFAOYSA-N,"InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3",CCOS(C)(=O)=O,C3H8O3S,pos_2MH,124.019415116,PLUBXMRUUVWRLT,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7312,360,394,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,LCTONWCANYUPML-UHFFFAOYSA-N,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",CC(=O)C(=O)O,C3H4O3,pos_2MH,88.016043988,LCTONWCANYUPML,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7313,360,394,Polyketides,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,LCTONWCANYUPML-UHFFFAOYSA-N,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",CC(=O)C(=O)O,C3H4O3,pos_2MH,88.016043988,LCTONWCANYUPML,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
7314,358,784,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton1acetonitrile,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
7315,358,784,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton1acetonitrile,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7316,358,784,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,0.0,MS1_match,WNLRTRBMVRJNCN-UHFFFAOYSA-N,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",O=C(O)CCCCC(=O)O,C6H10O4,pos_1_1proton1acetonitrile,146.0579088,WNLRTRBMVRJNCN,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7317,357,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.0,MS1_match,MJGXIOUQXYXGLP-UHFFFAOYSA-N,"InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)",CSCCCCCCCC(=O)C(=O)O,C10H18O3S,pos_1_1proton1ammonium,218.097665436,MJGXIOUQXYXGLP,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
7318,357,74,Fatty acids,Fatty Acids and Conjugates,Merohemiterpenoids,0.0,MS1_match,TWAIOPPFLZEXCO-UHFFFAOYSA-N,"InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)",CSCCCCCC(=O)C(=O)O,C8H14O3S,pos_1_1proton1ethylamine,190.066365308,TWAIOPPFLZEXCO,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
7319,356,338,Terpenoids,Apocarotenoids,Megastigmanes,0.26134402,ISDB,,,,,,,KQSGPEAKEIVNJQ,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,1.0453760623931885
7320,355,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,FQPIJXGAKOKCQL-FUEXJSSKSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-14(19)23-12(8-13(17)18)15(20)22-2/h3-7,12,16H,8H2,1-2H3,(H,17,18)/b6-4+/t12-/m0/s1",COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(OC)c1,C15H16O8,pos_1_1sodium,324.084517472,FQPIJXGAKOKCQL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7321,355,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,CTGMCYNSUYQXFH-FVOPLDGLSA-N,"InChI=1S/C15H16O8/c1-21-11-7-9(3-5-10(11)16)4-6-13(17)23-12(15(19)20)8-14(18)22-2/h3-7,12,16H,8H2,1-2H3,(H,19,20)/b6-4+/t12-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)O,C15H16O8,pos_1_1sodium,324.084517472,CTGMCYNSUYQXFH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7322,353,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,DFPMSGMNTNDNHN-ZPHOTFPESA-N,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C27H32O14,pos_1_1proton1ethylamine,580.179205704,DFPMSGMNTNDNHN,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7323,352,19,Fatty acids,Sphingolipids,Sphingoid bases,0.7274148,ISDB,JDVDGNAHTZMMBI-UHFFFAOYSA-N,"InChI=1S/C21H36O3/c1-5-7-8-9-10-11-12-13-14-15-16-19-17(3)20(22)18(6-2)21(23-4)24-19/h5-16H2,1-4H3",CCCCCCCCCCCCc1oc(OC)c(CC)c(=O)c1C,C21H36O3,,336.266445012,JDVDGNAHTZMMBI,Polyketides,Cyclic polyketides,4-pyrone derivatives,Podolepis rugata,24091.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Gnaphalieae'],['Podolepis'],['Podolepis rugata'],4,0,6.909659147262573
7324,346,300,Terpenoids,Steroids,Androstane steroids,0.27589923,ISDB,VODVRLMPRRXINS-HFVCXBPMSA-N,"InChI=1S/C22H28O3/c1-13(25-4)20-19(24)12-18-16-6-5-14-11-15(23)7-9-21(14,2)17(16)8-10-22(18,20)3/h7,9,11,16-18H,5-6,8,10,12H2,1-4H3/b20-13-/t16-,17+,18+,21+,22+/m1/s1",CO/C(C)=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,C22H28O3,,340.203844756,VODVRLMPRRXINS,Terpenoids,Steroids,Androstane steroids,Commiphora wightii,968492.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Burseraceae'],['Unknown'],['Commiphora'],['Commiphora wightii'],4,3,6.603596925735474
7325,345,259,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_1_1proton,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7326,344,38,Alkaloids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,FSVMLWOLZHGCQX-SOUVJXGZSA-N,"InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1",Oc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@H](O)[C@@H]2O)cc1,C15H14O6,pos_1_1proton1ammonium,290.079038168,FSVMLWOLZHGCQX,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5
7327,343,-1,,,,0.21615387,ISDB,ZZAYAFZFYJHIKV-UHFFFAOYSA-N,"InChI=1S/C36H62O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33(38)36-34(39)30-32(37)31-35(36)40/h6-7,30-31,37,39-40H,2-5,8-29H2,1H3",CCCCCC=CCCCCCCCCCCCCCCCCCCCCCCC(=O)c1c(O)cc(O)cc1O,C36H62O4,,558.464810464,ZZAYAFZFYJHIKV,Polyketides,,,Polygala tenuifolia,378129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Polygalaceae'],['Unknown'],['Polygala'],['Polygala tenuifolia'],4,0,4.864615499973297
7328,337,-1,,,,0.0,MS1_match,LDAXOIIEQDPAJA-YPAVVWTQSA-N,"InChI=1S/C36H36N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h8,12-15,17,21,32,39,41H,1,9-11H2,2-7H3/t17-,21-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=C(CC)C1=CO)C=C1N=C3C(=C1C)C(=O)[C@H](C(=O)OC)C3=C1NC(=C2)[C@@H](C)[C@@H]1CCC(=O)OC,C36H36N4O6,pos_1_1potassium,620.263484872,LDAXOIIEQDPAJA,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7329,336,-1,,,,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_1_1proton1acetonitrile,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
7330,336,-1,,,,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_1_1proton1acetonitrile,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
7331,332,38,Alkaloids,Flavonoids,Flavandiols (Leucoanthocyanidins),0.0,MS1_match,FSVMLWOLZHGCQX-SOUVJXGZSA-N,"InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1",Oc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@H](O)[C@@H]2O)cc1,C15H14O6,pos_1_1proton1ammonium,290.079038168,FSVMLWOLZHGCQX,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5
7332,330,68,Terpenoids,Steroids,Ergostane steroids,0.45252192,ISDB,MBWXNTAXLNYFJB-UHFFFAOYSA-N,"InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3",CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C,C31H46O2,,450.349780712,MBWXNTAXLNYFJB,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,8.31008768081665
7333,330,68,Terpenoids,Steroids,Ergostane steroids,0.45252192,ISDB,MBWXNTAXLNYFJB-NKFFZRIASA-N,"InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1",CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O,C31H46O2,,450.3497807119999,MBWXNTAXLNYFJB,Terpenoids,Meroterpenoids,Prenyl quinone meroterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,8.31008768081665
7334,328,216,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.0,MS1_match,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,pos_2MFe,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7335,327,-1,,,,0.0,MS1_match,OGYHCBGORZWBPH-UHFFFAOYSA-N,"InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3",C[S+]([O-])CCCCCCCN=C=S,C9H17NOS2,pos_1_1proton1ethylamine,219.075156164,OGYHCBGORZWBPH,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
7336,327,-1,,,,0.0,MS1_match,MQFLXLMNOHHPTC-UHFFFAOYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3",C[S+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_1_1proton1ammonium,247.106456292,MQFLXLMNOHHPTC,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
7337,327,-1,,,,0.0,MS1_match,MQFLXLMNOHHPTC-HNNXBMFYSA-N,"InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-12-11-14/h2-10H2,1H3/t15-/m0/s1",C[S@+]([O-])CCCCCCCCCN=C=S,C11H21NOS2,pos_1_1proton1ammonium,247.106456292,MQFLXLMNOHHPTC,,,,Arabis alpina,35933.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Arabis'],['Arabis alpina'],6,0,6.0
7338,327,-1,,,,0.0,MS1_match,QLEMYUIIHKJLEL-INIZCTEOSA-N,"InChI=1S/C11H24N2OS2/c1-16(14)10-8-6-4-2-3-5-7-9-13-11(12)15/h2-10H2,1H3,(H3,12,13,15)/t16-/m0/s1",C[S@+]([O-])CCCCCCCCCNC(=N)S,C11H24N2OS2,pos_1_1proton,264.133005388,QLEMYUIIHKJLEL,,,,Neslia paniculata,414689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Neslia'],['Neslia paniculata'],6,0,6.0
7339,326,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_2MNa,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
7340,326,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_2MNa,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7341,326,239,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,NZLXTWAEDURRNL-TZNOJPMFSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_2MNa,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,3,7.5
7342,325,-1,,,,0.0,MS1_match,LQXCSIKDOISJTI-BZSNNMDCSA-N,"InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1",CC(C)=C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21,C21H23N3O2,pos_1_1potassium,349.179026976,LQXCSIKDOISJTI,Alkaloids,Peptide alkaloids,"Indole diketopiperazine alkaloids (L-Trp, L-Pro)",Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7343,321,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_1_1proton,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7344,320,-1,,,,0.7583818,ISDB,PONGJRZSHJPTOF-OTYXRUKQSA-N,"InChI=1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14+/m1/s1",Oc1ccc([C@@H]2Oc3c(O)c(O)c(O)c(O)c3C[C@H]2O)cc1O,C15H14O8,,322.068867408,PONGJRZSHJPTOF,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Elephantorrhiza goetzei,1076015.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Mimoseae'],['Elephantorrhiza'],['Elephantorrhiza goetzei'],4,0,7.033527135848999
7345,320,-1,,,,0.7583818,ISDB,PONGJRZSHJPTOF-OTYXRUKQSA-N,"InChI=1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14+/m1/s1",Oc1ccc([C@@H]2Oc3c(O)c(O)c(O)c(O)c3C[C@H]2O)cc1O,C15H14O8,,322.068867408,PONGJRZSHJPTOF,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Garcinia dulcis,311068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Clusiaceae'],['Garcinieae'],['Garcinia'],['Garcinia dulcis'],4,0,7.033527135848999
7346,320,-1,,,,0.7583818,ISDB,PONGJRZSHJPTOF-YMTOWFKASA-N,"InChI=1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14-/m1/s1",Oc1ccc([C@H]2Oc3c(O)c(O)c(O)c(O)c3C[C@H]2O)cc1O,C15H14O8,,322.068867408,PONGJRZSHJPTOF,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Pinalia floribunda,3979161.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Orchidaceae'],['Podochileae'],['Pinalia'],['Pinalia floribunda'],4,0,7.033527135848999
7347,320,-1,,,,0.7583818,ISDB,PONGJRZSHJPTOF-YMTOWFKASA-N,"InChI=1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14-/m1/s1",Oc1ccc([C@H]2Oc3c(O)c(O)c(O)c(O)c3C[C@H]2O)cc1O,C15H14O8,,322.068867408,PONGJRZSHJPTOF,Shikimates and Phenylpropanoids,Flavonoids,Flavan-3-ols,Wisteria floribunda,489469.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Millettieae'],['Wisteria'],['Wisteria floribunda'],4,0,7.033527135848999
7348,319,-1,,,,0.0,MS1_match,SBZWTSHAFILOTE-KKUMJFAQSA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15-/m0/s1",Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O,C15H14O7,pos_1_1proton1ammonium,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7349,319,-1,,,,0.0,MS1_match,SBZWTSHAFILOTE-QLFBSQMISA-N,"InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1",Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,C15H14O7,pos_1_1proton1ammonium,306.073952788,SBZWTSHAFILOTE,Shikimates and Phenylpropanoids,Flavonoids,Flavandiols (Leucoanthocyanidins),Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
7350,319,-1,,,,0.0,MS1_match,OQZPHKHJQADXAS-CKMVWSRUSA-N,"InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1",O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12,C15H17NO7,pos_1_1proton,323.100501884,OQZPHKHJQADXAS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7351,319,-1,,,,0.0,MS1_match,DQBVFTJNUYZVQL-UHFFFAOYSA-N,"InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C26H28O14,pos_2_2proton2acetonitrile,564.147905576,DQBVFTJNUYZVQL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium perfoliatum,107759.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium perfoliatum'],6,0,6.0
7352,319,-1,,,,0.0,MS1_match,DQBVFTJNUYZVQL-UHFFFAOYSA-N,"InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3",CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,C26H28O14,pos_2_2proton2acetonitrile,564.147905576,DQBVFTJNUYZVQL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium perfoliatum,107759.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium perfoliatum'],6,0,6.0
7353,319,-1,,,,0.0,MS1_match,IQYYAZNEJJZDLV-LFKMRFHZSA-N,"InChI=1S/C26H28O14/c1-9-17(31)20(34)21(35)25(37-9)40-24-18(32)14(30)8-36-26(24)39-23-19(33)16-13(29)6-12(28)7-15(16)38-22(23)10-2-4-11(27)5-3-10/h2-7,9,14,17-18,20-21,24-32,34-35H,8H2,1H3/t9-,14-,17-,18-,20+,21+,24+,25-,26-/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C26H28O14,pos_2_2proton2acetonitrile,564.147905576,IQYYAZNEJJZDLV,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lobularia maritima,213304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Lobularia'],['Lobularia maritima'],6,0,6.0
7354,319,-1,,,,0.0,MS1_match,CHFRWKVICNHHDN-NQMVIOCRSA-N,"InChI=1S/C26H28O14/c27-8-14-17(31)20(34)25(37-14)39-23-15(9-28)38-26(21(35)19(23)33)40-24-18(32)16-12(30)6-11(29)7-13(16)36-22(24)10-4-2-1-3-5-10/h1-7,14-15,17,19-21,23,25-31,33-35H,8-9H2/t14-,15+,17+,19+,20-,21+,23+,25+,26-/m1/s1",O=c1c(O[C@H]2O[C@@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)c(-c2ccccc2)oc2cc(O)cc(O)c12,C26H28O14,pos_2_2proton2acetonitrile,564.1479055759999,CHFRWKVICNHHDN,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,0,6.0
7355,319,-1,,,,0.0,MS1_match,RVWLTFGJPNHVOT-JMZFCNQTSA-N,"InChI=1S/C17H33NO11S3/c1-31(23,24)10-8-6-4-2-3-5-7-9-13(18-29-32(25,26)27)30-17-16(22)15(21)14(20)12(11-19)28-17/h12,14-17,19-22H,2-11H2,1H3,(H,25,26,27)/b18-13-/t12-,14-,15+,16-,17+/m1/s1",CS(=O)(=O)CCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H33NO11S3,pos_2_2proton3acetonitrile,523.121573876,RVWLTFGJPNHVOT,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
7356,317,102,Fatty acids,Fatty Acids and Conjugates,Wax monoesters,0.0,MS1_match,OCWLYWIFNDCWRZ-UHFFFAOYSA-N,"InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3",CCC(C)C(=O)OC,C6H12O2,pos_1_1proton1ammonium,116.083729624,OCWLYWIFNDCWRZ,Fatty acids,Fatty esters,Wax monoesters,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7357,315,45,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,HCCQMPYJVVKWJT-QXGRHDLQSA-N,"InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1",COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C26H32O11,pos_1_1proton1ammonium,520.1944618439999,HCCQMPYJVVKWJT,Shikimates and Phenylpropanoids,Lignans,Neolignans,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,1,6.5
7358,314,-1,,,,0.2801308,ISDB,NEHDRDVHPTWWFG-UHFFFAOYSA-N,"InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3",CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC,C22H42O4,,370.308309824,NEHDRDVHPTWWFG,Fatty acids,Fatty esters,Wax monoesters,Launaea resedifolia,7621166.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cichorieae'],['Launaea'],['Launaea resedifolia'],0,0,1.12052321434021
7359,314,-1,,,,0.2801308,ISDB,NEHDRDVHPTWWFG-UHFFFAOYSA-N,"InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3",CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC,C22H42O4,,370.308309824,NEHDRDVHPTWWFG,Fatty acids,Fatty esters,Wax monoesters,Streptomyces,772892.0,['Bacteria'],['Unknown'],['Actinobacteria'],['Unknown'],['Streptomycetales'],['Streptomycetaceae'],['Unknown'],['Streptomyces'],['Unknown'],0,0,1.12052321434021
7360,310,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,CSLIRHDNEYVNRR-GRHQDNHFSA-N,"InChI=1S/C22H30O15/c1-33-10-5-8(4-9(24)14(10)26)2-3-13(25)37-22-20(32)18(30)16(28)12(36-22)7-34-21-19(31)17(29)15(27)11(6-23)35-21/h2-5,11-12,15-24,26-32H,6-7H2,1H3/b3-2+/t11-,12-,15-,16-,17+,18+,19-,20-,21-,22+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O,C22H30O15,pos_2_2proton,534.1584702599997,CSLIRHDNEYVNRR,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
7361,310,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QBIPIEGWMMKSHS-UHFFFAOYSA-N,"InChI=1S/C7H13NS3/c1-10-6-4-3-5-8-7(9)11-2/h4,6H,3,5H2,1-2H3,(H,8,9)",CSC=CCCN=C(S)SC,C7H13NS3,pos_1_1proton1isopropanol,207.021012416,QBIPIEGWMMKSHS,Terpenoids,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7362,310,52,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,QBIPIEGWMMKSHS-GQCTYLIASA-N,"InChI=1S/C7H13NS3/c1-10-6-4-3-5-8-7(9)11-2/h4,6H,3,5H2,1-2H3,(H,8,9)/b6-4+",CS/C=C/CCN=C(S)SC,C7H13NS3,pos_1_1proton1isopropanol,207.021012416,QBIPIEGWMMKSHS,Terpenoids,,,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
7363,308,-1,,,,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1proton1ethylamine,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7364,308,-1,,,,0.0,MS1_match,KIHBGTRZFAVZRV-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",CCCCCCCCCCCCCCCCC(O)C(=O)O,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,KIHBGTRZFAVZRV,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7365,308,-1,,,,0.0,MS1_match,VLHZUYUOEGBBJB-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)",O=C(O)CCCCCCCCCCCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,VLHZUYUOEGBBJB,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7366,308,-1,,,,0.0,MS1_match,HDMPRVPFPXXMCE-VGLFAYCPSA-N,"InChI=1S/C18H36O3/c19-16-12-8-4-1-2-6-10-14-18(21)15-11-7-3-5-9-13-17-20/h2,6,18-21H,1,3-5,7-17H2/b6-2-/t18-/m1/s1",OCCCCC/C=C\CC[C@@H](O)CCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,HDMPRVPFPXXMCE,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7367,307,-1,,,,0.89041215,ISDB,RWSXRVCMGQZWBV-WDSKDSINSA-N,"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,C10H17N3O6S,,307.083806264,RWSXRVCMGQZWBV,Amino acids and Peptides,Small peptides,Tripeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,9.561648607254028
7368,307,-1,,,,0.89041215,ISDB,RWSXRVCMGQZWBV-WDSKDSINSA-N,"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,C10H17N3O6S,,307.083806264,RWSXRVCMGQZWBV,Amino acids and Peptides,Small peptides,Tripeptides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,9.561648607254028
7369,307,-1,,,,0.89041215,ISDB,RWSXRVCMGQZWBV-WDSKDSINSA-N,"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,C10H17N3O6S,,307.083806264,RWSXRVCMGQZWBV,Amino acids and Peptides,Small peptides,Tripeptides,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,9.561648607254028
7370,306,-1,,,,0.0,MS1_match,CWNIQCOMWQROPA-RMPJHFDMSA-N,"InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16-/m1/s1",OC[C@H]1O[C@H](S/C(Cc2c[nH]c3ccccc23)=N\O)[C@H](O)[C@@H](O)[C@@H]1O,C16H20N2O6S,pos_1_1potassium,368.10420736,CWNIQCOMWQROPA,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7371,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus,359071.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Unknown'],6,0,6.0
7372,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7373,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
7374,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7375,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus,359071.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Unknown'],6,0,6.0
7376,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7377,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-RNJLFBCHSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12+,13+,16+,17-,18-,19+/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
7378,306,-1,,,,0.0,MS1_match,ZOWHLBOPCIHIHW-UHFFFAOYSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)",C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,ZOWHLBOPCIHIHW,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7379,306,-1,,,,0.0,MS1_match,SEEGHKWOBVVBTQ-NFMPGMCNSA-N,"InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.1467238039999,SEEGHKWOBVVBTQ,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7380,306,-1,,,,0.0,MS1_match,SEEGHKWOBVVBTQ-NFMPGMCNSA-N,"InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.1467238039999,SEEGHKWOBVVBTQ,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7381,306,-1,,,,0.0,MS1_match,UXLXLQYIDWLPKX-VCBPHAENSA-N,"InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,6,11-13,23H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12-,13-,16+,17-,18+,19+/m1/s1",C=C1C[C@@]23C[C@@]1(O)CC[C@H]2[C@]12C=CC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,UXLXLQYIDWLPKX,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7382,306,-1,,,,0.0,MS1_match,VLTQADXREMVNJX-YJZHVKNOSA-N,"InChI=1S/C19H22O5/c1-9-6-18-8-19(9,23)4-3-12(18)11-5-10-7-17(2,16(22)24-10)13(11)14(18)15(20)21/h5,10,12-14,23H,1,3-4,6-8H2,2H3,(H,20,21)/t10-,12-,13+,14-,17-,18+,19+/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2C1=C[C@@H]2C[C@@](C)(C(=O)O2)[C@@H]1[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,VLTQADXREMVNJX,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7383,306,-1,,,,0.0,MS1_match,VLTQADXREMVNJX-YJZHVKNOSA-N,"InChI=1S/C19H22O5/c1-9-6-18-8-19(9,23)4-3-12(18)11-5-10-7-17(2,16(22)24-10)13(11)14(18)15(20)21/h5,10,12-14,23H,1,3-4,6-8H2,2H3,(H,20,21)/t10-,12-,13+,14-,17-,18+,19+/m1/s1",C=C1C[C@]23C[C@@]1(O)CC[C@@H]2C1=C[C@@H]2C[C@@](C)(C(=O)O2)[C@@H]1[C@@H]3C(=O)O,C19H22O5,pos_1_minus1proton2potassium,330.146723804,VLTQADXREMVNJX,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
7384,305,-1,,,,0.0,MS1_match,JMVXRLMOIOTWSB-UYVJFODRSA-N,"InChI=1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3/t8-,15-,18+,19+,20-,21+/m1/s1",C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O,C21H22O10,pos_1_1proton1acetonitrile,434.121296904,JMVXRLMOIOTWSB,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7385,304,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7386,304,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7387,304,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7388,304,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
7389,304,47,Alkaloids,Monoterpenoids,Cinnamic acids and derivatives,0.0,MS1_match,WBYWAXJHAXSJNI-UHFFFAOYSA-N,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)",O=C(O)C=Cc1ccccc1,C9H8O2,pos_1_1proton1isopropanol,148.052429496,WBYWAXJHAXSJNI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5
7390,303,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
7391,303,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
7392,303,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
7393,303,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,JWRQVQWBNRGGPK-PMQCXRHVSA-N,"InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C16H20O9,pos_1_1sodium,356.1107322199999,JWRQVQWBNRGGPK,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
7394,303,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,WSHSQJSPOLYHLM-YMILTQATSA-N,"InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC2,C16H20O9,pos_1_1sodium,356.1107322199999,WSHSQJSPOLYHLM,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7395,303,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,RHLLCIWGXNNMLI-BJGSYIFTSA-N,"InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,C16H20O9,pos_1_1sodium,356.1107322199999,RHLLCIWGXNNMLI,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5
7396,303,7,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,0.0,MS1_match,ZROOQFAPMUQERH-JGWMVUGPSA-N,"InChI=1S/C16H20O9/c1-23-12(19)3-2-8-4-9(18)6-10(5-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16-/m1/s1",COC(=O)/C=C/c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O9,pos_1_1sodium,356.11073221999993,ZROOQFAPMUQERH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5
7397,302,-1,,,,0.62380713,ISDB,ZXQNKMAHWBGRNM-AZUAARDMSA-N,"InChI=1S/C20H28/c1-6-15-14(2)8-10-17-16(15)9-11-18-19(3,4)12-7-13-20(17,18)5/h7-8,10,12,18H,6,9,11,13H2,1-5H3/t18-,20+/m0/s1",CCc1c(C)ccc2c1CC[C@H]1C(C)(C)C=CC[C@]21C,C20H28,,268.219100896,ZXQNKMAHWBGRNM,Terpenoids,Diterpenoids,Cleistanthane diterpenoids,Vellozia piresiana,3968458.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Pandanales'],['Velloziaceae'],['Unknown'],['Vellozia'],['Vellozia piresiana'],4,0,6.49522852897644
7398,301,67,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,ZCKDCRKBURQZPT-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2",OCC=Cc1ccc(O)c(O)c1,C9H10O3,pos_1_1proton,166.06299418,ZCKDCRKBURQZPT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7399,299,-1,,,,0.0,MS1_match,DHDHJYNTEFLIHY-UHFFFAOYSA-N,InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H,c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1,C24H16N2,pos_2_1iron,332.131348512,DHDHJYNTEFLIHY,Alkaloids,Anthranilic acid alkaloids,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7400,298,-1,,,,0.2840215,ISDB,AZTVHKQDXJORMI-UHFFFAOYSA-N,"InChI=1S/C12H21NO/c1-9(14)6-10-7-11(2,3)13-12(4,5)8-10/h7,13H,6,8H2,1-5H3",CC(=O)CC1=CC(C)(C)NC(C)(C)C1,C12H21NO,,195.162314292,AZTVHKQDXJORMI,Terpenoids,,,Calyx podatypa,298919.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Haplosclerida'],['Phloeodictyidae'],['Unknown'],['Calyx'],['Calyx podatypa'],2,0,3.1360859870910645
7401,297,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,JVQPMSYMHZSFNV-WEPWYQGCSA-N,"InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20-/m1/s1",COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc(/C=C/CO)cc2OC)ccc1O,C21H26O8,pos_1_1proton1methanol,406.1627677919999,JVQPMSYMHZSFNV,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0
7402,297,21,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,JVQPMSYMHZSFNV-WEPWYQGCSA-N,"InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20-/m1/s1",COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc(/C=C/CO)cc2OC)ccc1O,C21H26O8,pos_1_1proton1methanol,406.1627677919999,JVQPMSYMHZSFNV,Shikimates and Phenylpropanoids,Lignans,Neolignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,0,6.0
7403,295,362,Fatty acids,Fatty esters,Wax monoesters,0.5226064,ISDB,,,,,,,XBFSTWOIPHKKEI,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.090425491333008
7404,292,596,Terpenoids,Apocarotenoids,Apocarotenoids (β-),0.53703547,ISDB,HQPQTQQUHPFUOA-ZCPYHVQDSA-N,"InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+/t25-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O)C(C)(C)C[C@H](O)C1,C27H36O2,,392.271530392,HQPQTQQUHPFUOA,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,3,7.648141860961914
7405,291,-1,,,,0.0,MS1_match,VFTRKSBEFQDZKX-UHFFFAOYSA-N,"InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2",c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1,C17H14N2,pos_1_1proton,246.115698448,VFTRKSBEFQDZKX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7406,291,-1,,,,0.0,MS1_match,VFTRKSBEFQDZKX-UHFFFAOYSA-N,"InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2",c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1,C17H14N2,pos_1_1proton,246.115698448,VFTRKSBEFQDZKX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,0,6.0
7407,289,-1,,,,0.45770073,ISDB,OZOLQBVPEIWKPL-ARJAWSKDSA-N,"InChI=1S/C22H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,23H,5-8,11-14,17-19,22H2/b4-3-",C#C/C=C\CCCCC#CCCCCC#CCCCC#CCO,C22H28O,,308.214015516,OZOLQBVPEIWKPL,Fatty acids,Fatty acyls,Fatty alcohols,Callyspongia,1031750.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Haplosclerida'],['Callyspongiidae'],['Unknown'],['Callyspongia'],['Unknown'],1,0,2.8308029174804688
7408,286,274,Fatty acids,Eicosanoids,Isoprostanes,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1proton1ammonium,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7409,284,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7410,284,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5
7411,284,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,1,6.5
7412,284,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",O=C(O)c1ccccc1,C7H6O2,pos_1_1proton1methanol,122.036779432,WPYMKLBDIGXBTP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,1,6.5
7413,284,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,SMQUZDBALVYZAC-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",O=Cc1ccccc1O,C7H6O2,pos_1_1proton1methanol,122.036779432,SMQUZDBALVYZAC,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7414,284,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RGHHSNMVTDWUBI-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",O=Cc1ccc(O)cc1,C7H6O2,pos_1_1proton1methanol,122.036779432,RGHHSNMVTDWUBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,1,6.5
7415,284,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,RGHHSNMVTDWUBI-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",O=Cc1ccc(O)cc1,C7H6O2,pos_1_1proton1methanol,122.036779432,RGHHSNMVTDWUBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7416,284,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,IAVREABSGIHHMO-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H",O=Cc1cccc(O)c1,C7H6O2,pos_1_1proton1methanol,122.036779432,IAVREABSGIHHMO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7417,284,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,JUUBCHWRXWPFFH-UHFFFAOYSA-N,"InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2",OCCc1ccc(O)c(O)c1,C8H10O3,pos_1_1proton,154.06299418,JUUBCHWRXWPFFH,Shikimates and Phenylpropanoids,Phenylethanoids (C6-C2),Phenylethanoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
7418,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7419,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
7420,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-IXWMQOLASA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+",CCCCC/C=C\C/C=C/CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
7421,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7422,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7423,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
7424,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
7425,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
7426,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
7427,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7428,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7429,281,-1,,,,0.0,MS1_match,OYHQOLUKZRVURQ-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,OYHQOLUKZRVURQ,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
7430,281,-1,,,,0.0,MS1_match,ADHNUPOJJCKWRT-UHFFFAOYSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)",CCCCCCCCCCCCCC=CC=CC(=O)O,C18H32O2,pos_2MNa,280.240230264,ADHNUPOJJCKWRT,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7431,281,-1,,,,0.0,MS1_match,JBYXPOFIGCOSSB-XBLVEGMJSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+",CCCCCC/C=C/C=C/CCCCCCCC(=O)O,C18H32O2,pos_2MNa,280.240230264,JBYXPOFIGCOSSB,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7432,279,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ODHCTXKNWHHXJC-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)",O=C1CCC(C(=O)O)N1,C5H7NO3,pos_1_1proton,129.042593084,ODHCTXKNWHHXJC,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7433,279,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WFOFKRKDDKGRIK-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)",O=C(O)C1CC(O)C=N1,C5H7NO3,pos_1_1proton,129.042593084,WFOFKRKDDKGRIK,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7434,277,52,Amino acids and Peptides,Small peptides,Aminoacids,0.20925248,ISDB,GYYOKOIBHIWNHE-UHFFFAOYSA-N,"InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)",CSCCCCCCCC(N)C(=O)O,C10H21NO2S,,219.129299912,GYYOKOIBHIWNHE,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,8.337009906768799
7435,276,-1,,,,0.0,MS1_match,HZPHLEDGOKBFMS-ZJQWXRCCSA-N,"InChI=1S/C35H54O15/c1-15-29(50-31-27(42)25(40)24(39)21(13-36)49-31)26(41)28(43)30(47-15)48-17-4-7-32(2)23-19(5-8-34(32,44)11-17)35(45)9-6-18(16-10-22(38)46-14-16)33(35,3)12-20(23)37/h10,15,17-21,23-31,36-37,39-45H,4-9,11-14H2,1-3H3/t15-,17+,18-,19+,20-,21+,23-,24+,25-,26-,27+,28+,29-,30-,31-,32-,33-,34+,35+/m1/s1",C[C@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C35H54O15,pos_2_1iron,714.346271028,HZPHLEDGOKBFMS,Terpenoids,Steroids,Cardenolides,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0
7436,276,-1,,,,0.0,MS1_match,HGQGNDFESRGFEZ-YTSXIKRZSA-N,"InChI=1S/C35H54O15/c1-15-24(39)25(40)27(42)30(47-15)50-29-21(13-36)49-31(28(43)26(29)41)48-17-4-7-32(2)23-19(5-8-34(32,44)11-17)35(45)9-6-18(16-10-22(38)46-14-16)33(35,3)12-20(23)37/h10,15,17-21,23-31,36-37,39-45H,4-9,11-14H2,1-3H3/t15-,17+,18-,19-,20-,21-,23-,24-,25+,26-,27-,28-,29-,30+,31-,32-,33-,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5[C@H](O)C[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C35H54O15,pos_2_1iron,714.346271028,HGQGNDFESRGFEZ,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,0,6.0
7437,276,-1,,,,0.0,MS1_match,OMLWNBVRVJYMBQ-YUMQZZPRSA-N,"InChI=1S/C12H26N8O3/c13-7(3-1-5-18-11(14)15)9(21)20-8(10(22)23)4-2-6-19-12(16)17/h7-8H,1-6,13H2,(H,20,21)(H,22,23)(H4,14,15,18)(H4,16,17,19)/t7-,8-/m0/s1",N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,C12H26N8O3,pos_1_minus1proton1iron,330.212786692,OMLWNBVRVJYMBQ,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7438,274,591,Alkaloids,Diterpenoids,Norkaurane diterpenoids,0.5921294,ISDB,NBXXCGNHVWDCHB-CMDGGOBGSA-N,"InChI=1S/C18H26O3/c1-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20-2)18(14-15)21-3/h8-9,11,13-14H,4-7,10,12H2,1-3H3/b9-8+",CCCCC/C=C/C(=O)CCc1ccc(OC)c(OC)c1,C18H26O3,,290.188194692,NBXXCGNHVWDCHB,Alkaloids,,,Zingiber officinale,1063866.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Zingiber'],['Zingiber officinale'],4,1,6.868517637252808
7439,273,876,Polyketides,Steroids,Cholestane steroids,0.29189622,ISDB,QSUWZRXBAYTTIZ-LIZWOPGQSA-N,"InChI=1S/C27H46O4/c1-16(2)6-9-22(29)17(3)24-23(30)15-27(31)21-8-7-18-14-19(28)10-12-25(18,4)20(21)11-13-26(24,27)5/h7,16-17,19-24,28-31H,6,8-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1",CC(C)CC[C@H](O)[C@@H](C)[C@@H]1[C@@H](O)C[C@@]2(O)[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C,C27H46O4,,434.339609952,QSUWZRXBAYTTIZ,Terpenoids,Steroids,Cholestane steroids,Beaucarnea hookeri,1023675.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Asparagaceae'],['Unknown'],['Beaucarnea'],['Beaucarnea hookeri'],4,3,6.6675848960876465
7440,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7441,270,-1,,,,0.0,MS1_match,SOSLMHZOJATCCP-PADPQNGGSA-N,"InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18-,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,SOSLMHZOJATCCP,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7442,270,-1,,,,0.0,MS1_match,SOSLMHZOJATCCP-PADPQNGGSA-N,"InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18-,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,SOSLMHZOJATCCP,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7443,270,-1,,,,0.0,MS1_match,SOSLMHZOJATCCP-PADPQNGGSA-N,"InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18-,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,SOSLMHZOJATCCP,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7444,270,-1,,,,0.0,MS1_match,SOSLMHZOJATCCP-PADPQNGGSA-N,"InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18-,21-/m0/s1",C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,SOSLMHZOJATCCP,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7445,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
7446,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-MQNNAEJASA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17-,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7447,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0
7448,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
7449,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
7450,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
7451,270,-1,,,,0.0,MS1_match,SGEWCQFRYRRZDC-VPRICQMDSA-N,"InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,SGEWCQFRYRRZDC,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7452,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-MQNNAEJASA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17-,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7453,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
7454,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
7455,270,-1,,,,0.0,MS1_match,ZCOLJUOHXJRHDI-FZHKGVQDSA-N,"InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18+,19-,20+,21+/m0/s1",O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,ZCOLJUOHXJRHDI,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7456,270,-1,,,,0.0,MS1_match,ZCOLJUOHXJRHDI-FZHKGVQDSA-N,"InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18+,19-,20+,21+/m0/s1",O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,ZCOLJUOHXJRHDI,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7457,270,-1,,,,0.0,MS1_match,IPQKDIRUZHOIOM-UHFFFAOYSA-N,"InChI=1S/C21H20O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-28H,8H2",O=c1cc(-c2ccccc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,IPQKDIRUZHOIOM,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7458,270,-1,,,,0.0,MS1_match,IPQKDIRUZHOIOM-UHFFFAOYSA-N,"InChI=1S/C21H20O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-28H,8H2",O=c1cc(-c2ccccc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,IPQKDIRUZHOIOM,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7459,270,-1,,,,0.0,MS1_match,ISQRJFLLIDGZEP-KJRRRBQDSA-N,"InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19-,20+,21-/m0/s1",O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,ISQRJFLLIDGZEP,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7460,270,-1,,,,0.0,MS1_match,ISQRJFLLIDGZEP-KJRRRBQDSA-N,"InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19-,20+,21-/m0/s1",O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,ISQRJFLLIDGZEP,Shikimates and Phenylpropanoids,Isoflavonoids,Isoflavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7461,270,-1,,,,0.0,MS1_match,GRBYFYORPBZEIN-OZVDQREASA-N,"InChI=1S/C21H20O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-8,18-24,26-28H,1H3/t8?,18-,19-,20?,21-/m0/s1",CC1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)C(O)[C@@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,GRBYFYORPBZEIN,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
7462,270,-1,,,,0.0,MS1_match,ZXXFEBMBNPRRSI-JNHRPPPUSA-N,"InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1",Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399999,ZXXFEBMBNPRRSI,Polyketides,Polycyclic aromatic polyketides,Anthraquinones and anthrones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7463,270,-1,,,,0.0,MS1_match,HQNOUCSPWAGQND-GKLNBGJFSA-N,"InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,HQNOUCSPWAGQND,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0
7464,270,-1,,,,0.0,MS1_match,ZXXFEBMBNPRRSI-JNHRPPPUSA-N,"InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1",Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399999,ZXXFEBMBNPRRSI,Polyketides,Polycyclic aromatic polyketides,Anthraquinones and anthrones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7465,270,-1,,,,0.0,MS1_match,SGEWCQFRYRRZDC-VPRICQMDSA-N,"InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,SGEWCQFRYRRZDC,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7466,270,-1,,,,0.0,MS1_match,KMOUJOKENFFTPU-QNDFHXLGSA-N,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,KMOUJOKENFFTPU,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0
7467,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7468,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
7469,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
7470,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-IAAKTDFRSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
7471,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
7472,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7473,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7474,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
7475,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
7476,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-IAAKTDFRSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
7477,270,-1,,,,0.0,MS1_match,SGEWCQFRYRRZDC-VPRICQMDSA-N,"InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,SGEWCQFRYRRZDC,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7478,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
7479,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7480,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
7481,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
7482,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-IAAKTDFRSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Sinapis arvensis,625761.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis arvensis'],6,0,6.0
7483,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
7484,270,-1,,,,0.0,MS1_match,KMOUJOKENFFTPU-QNDFHXLGSA-N,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,KMOUJOKENFFTPU,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7485,270,-1,,,,0.0,MS1_match,KMOUJOKENFFTPU-QNDFHXLGSA-N,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,KMOUJOKENFFTPU,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0
7486,270,-1,,,,0.0,MS1_match,KMOUJOKENFFTPU-QNDFHXLGSA-N,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,KMOUJOKENFFTPU,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7487,270,-1,,,,0.0,MS1_match,KMOUJOKENFFTPU-QNDFHXLGSA-N,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,KMOUJOKENFFTPU,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0
7488,270,-1,,,,0.0,MS1_match,KMOUJOKENFFTPU-QNDFHXLGSA-N,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.1056468399998,KMOUJOKENFFTPU,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7489,270,-1,,,,0.0,MS1_match,MYXNWGACZJSMBT-VJXVFPJBSA-N,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,MYXNWGACZJSMBT,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7490,270,-1,,,,0.0,MS1_match,NVBLGZSVOCZYSB-GQUPQBGVSA-N,"InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-24,26-28H,8H2/t16-,17-,18+,19-,21-/m1/s1",O=c1cc(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1-2,C21H20O10,pos_2_2proton2acetonitrile,432.10564684,NVBLGZSVOCZYSB,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
7491,268,778,Amino acids and Peptides,Small peptides,Dipeptides,0.21415374,ISDB,AZEGJHGXTSUPPG-AWEZNQCLSA-N,"InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1",CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,C15H18N2O3,,274.131742436,AZEGJHGXTSUPPG,Amino acids and Peptides,Small peptides,Dipeptides,Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,3,6.356614947319031
7492,267,91,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.48354107,ISDB,XRCMEOXEWNTAPL-BYCMXARLSA-N,"InChI=1S/C16H24O3/c1-10-4-6-14(11(2)9-17)15-8-12(16(18)19-3)5-7-13(10)15/h8,11,14-15,17H,4-7,9H2,1-3H3/t11-,14+,15-/m1/s1",COC(=O)C1=C[C@@H]2C(=C(C)CC[C@H]2[C@H](C)CO)CC1,C16H24O3,,264.172544628,XRCMEOXEWNTAPL,Terpenoids,Sesquiterpenoids,Cadinane sesquiterpenoids,Heterotheca subaxillaris,206813.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Astereae'],['Unknown'],['Unknown'],4,0,5.93416428565979
7493,261,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1acetonitrile,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7494,261,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton1acetonitrile,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
7495,257,255,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,URNVSZVQLKHKDE-JSAMJCSDSA-N,"InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1",CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,C28H48O3,pos_1_1sodium1acetonitrile,432.360345396,URNVSZVQLKHKDE,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7496,257,255,Terpenoids,Steroids,Cholestane steroids,0.0,MS1_match,UJGZOSZMMQGHPD-UHFFFAOYSA-N,"InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3",CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,C28H48O3,pos_1_1sodium1acetonitrile,432.360345396,UJGZOSZMMQGHPD,Terpenoids,Steroids,Cholestane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7497,255,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,DJOJDHGQRNZXQQ-AWEZNQCLSA-N,"InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1",COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,C16H14O5,pos_1_1proton1dmso,286.084123548,DJOJDHGQRNZXQQ,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7498,254,101,Fatty acids,Fatty acyls,N-acyl ethanolamines (endocannabinoids),0.8389492,ISDB,,,,,,,DIOYAVUHUXAUPX,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.3557968139648438
7499,253,26,Carbohydrates,Saccharides,Monosaccharides,0.42617232,ISDB,NPOAOTPXWNWTSH-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(O)(CC(=O)O)CC(=O)O,C6H10O5,,162.05282342,NPOAOTPXWNWTSH,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.704689264297485
7500,252,-1,,,,0.6749659,ISDB,LQUHZVLTTWMBTO-UHFFFAOYSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)",O=C(O)CCCCCCCC=CCCCCCCCCO,C18H34O3,,298.250794948,LQUHZVLTTWMBTO,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.69986367225647
7501,250,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_1_1proton1ammonium,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7502,250,26,Carbohydrates,Saccharides,Monosaccharides,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_1_1proton1ammonium,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7503,248,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,OOGAQHVYHLPICD-ZHOAWAJGSA-N,"InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+,27-/m1/s1",C[S@@+]([O-])CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H27NO10S3,pos_1_1proton1ethylamine,465.079709064,OOGAQHVYHLPICD,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Erysimum rhaeticum,425464.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum rhaeticum'],6,3,7.5
7504,248,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,OOGAQHVYHLPICD-UHFFFAOYSA-N,"InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)",C[S+]([O-])CCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C14H27NO10S3,pos_1_1proton1ethylamine,465.079709064,OOGAQHVYHLPICD,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dithyrea californica,359931.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dithyrea'],['Dithyrea californica'],6,3,7.5
7505,248,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,OOGAQHVYHLPICD-ZHOAWAJGSA-N,"InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+,27-/m1/s1",C[S@@+]([O-])CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H27NO10S3,pos_1_1proton1ethylamine,465.079709064,OOGAQHVYHLPICD,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizenii,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5
7506,248,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,OOGAQHVYHLPICD-ZHOAWAJGSA-N,"InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+,27-/m1/s1",C[S@@+]([O-])CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H27NO10S3,pos_1_1proton1ethylamine,465.079709064,OOGAQHVYHLPICD,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Dimorphocarpa wislizeni,364799.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Dimorphocarpa'],['Dimorphocarpa wislizeni'],6,3,7.5
7507,248,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,OOGAQHVYHLPICD-UHFFFAOYSA-N,"InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)",C[S+]([O-])CCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C14H27NO10S3,pos_1_1proton1ethylamine,465.079709064,OOGAQHVYHLPICD,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7508,248,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,GPMDJOOLATZDQL-OTNWBXTQSA-N,"InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1",C[S+]([O-])CCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H31NO10S3,pos_1_1proton1ammonium,493.111009192,GPMDJOOLATZDQL,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7509,248,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,OOGAQHVYHLPICD-UHFFFAOYSA-N,"InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)",C[S+]([O-])CCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C14H27NO10S3,pos_1_1proton1ethylamine,465.079709064,OOGAQHVYHLPICD,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Erysimum asperum,1074003.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum asperum'],6,3,7.5
7510,248,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,HIJXEWKOXQGKSZ-NIDCTLQXSA-N,"InChI=1S/C14H27NO10S3/c1-26-6-2-3-8(17)4-5-10(15-25-28(21,22)23)27-14-13(20)12(19)11(18)9(7-16)24-14/h8-9,11-14,16-20H,2-7H2,1H3,(H,21,22,23)/b15-10-/t8-,9-,11+,12-,13-,14-/m1/s1",CSCCC[C@@H](O)CC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O,C14H27NO10S3,pos_1_1proton1ethylamine,465.079709064,HIJXEWKOXQGKSZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Erysimum rhaeticum,425464.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum rhaeticum'],6,3,7.5
7511,247,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
7512,247,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7513,247,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
7514,247,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7515,247,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7516,247,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
7517,247,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
7518,247,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
7519,247,135,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,0.0,MS1_match,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",c1ccc2[nH]ccc2c1,C8H7N,pos_1_1proton1acetonitrile,117.057849224,SIKJAQJRHWYJAI,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7520,244,-1,,,,0.0,MS1_match,WCRFXRIWBFRZBR-GGVZMXCHSA-N,"InChI=1S/C13H18N2O5/c1-7(16)11(14)12(18)15-10(13(19)20)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)/t7-,10+,11+/m1/s1",C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,C13H18N2O5,pos_1_1proton1acetonitrile,282.121571676,WCRFXRIWBFRZBR,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7521,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros ismailii,6047073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros ismailii'],4,0,7.2360734939575195
7522,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros siamang,6047257.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros siamang'],4,0,7.2360734939575195
7523,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros argentea,239617.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros argentea'],4,0,7.2360734939575195
7524,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros wallichii,645187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros wallichii'],4,0,7.2360734939575195
7525,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros lotus,918839.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros lotus'],4,0,7.2360734939575195
7526,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros blancoi,7050320.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros blancoi'],4,0,7.2360734939575195
7527,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros discolor,739278.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros discolor'],4,0,7.2360734939575195
7528,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Euclea divinorum,947773.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Euclea'],['Euclea divinorum'],4,0,7.2360734939575195
7529,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Euclea natalensis,520661.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Euclea'],['Euclea natalensis'],4,0,7.2360734939575195
7530,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros morrisiana,514561.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros morrisiana'],4,0,7.2360734939575195
7531,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros maingayi,1049034.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros maingayi'],4,0,7.2360734939575195
7532,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros kaki,352883.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros kaki'],4,0,7.2360734939575195
7533,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros virginiana,525019.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros virginiana'],4,0,7.2360734939575195
7534,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Nepenthes gracilis,984027.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Nepenthaceae'],['Unknown'],['Nepenthes'],['Nepenthes gracilis'],4,0,7.2360734939575195
7535,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros hebecarpa,675297.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros hebecarpa'],4,0,7.2360734939575195
7536,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros singaporensis,6047262.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros singaporensis'],4,0,7.2360734939575195
7537,242,-1,,,,0.8090184,ISDB,KZQCBBYGLMOAMI-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,14H,2-3H2,1H3",Cc1cc(O)c2c(c1)C(=O)CCC2=O,C11H10O3,,190.06299418,KZQCBBYGLMOAMI,Polyketides,Naphthalenes,Naphthoquinones,Diospyros sumatrana,164687.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Ericales'],['Ebenaceae'],['Unknown'],['Diospyros'],['Diospyros sumatrana'],4,0,7.2360734939575195
7538,241,16,Alkaloids,Ornithine alkaloids,Polyamines,0.30045968,ISDB,PDTASUAKSIEHPZ-CYBMUJFWSA-N,"InChI=1S/C15H18N2O3/c1-9(2)11-14(19)16-12(15(17-11)20-3)13(18)10-7-5-4-6-8-10/h4-9,13,18H,1-3H3,(H,16,19)/t13-/m1/s1",COc1nc(C(C)C)c(=O)[nH]c1[C@H](O)c1ccccc1,C15H18N2O3,,274.131742436,PDTASUAKSIEHPZ,Alkaloids,Tetramate alkaloids,Pyrazine and Piperazine alkaloids,Sporormiella teretispora,3738670.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Dothideomycetes'],['Pleosporales'],['Sporormiaceae'],['Unknown'],['Sporormiella'],['Sporormiella teretispora'],1,1,2.701838731765747
7539,240,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,ODHCTXKNWHHXJC-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)",O=C1CCC(C(=O)O)N1,C5H7NO3,pos_1_1proton,129.042593084,ODHCTXKNWHHXJC,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7540,240,10,Amino acids and Peptides,Small peptides,Aminoacids,0.0,MS1_match,WFOFKRKDDKGRIK-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)",O=C(O)C1CC(O)C=N1,C5H7NO3,pos_1_1proton,129.042593084,WFOFKRKDDKGRIK,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7541,238,-1,,,,0.4252351,ISDB,AZXBADPWXOWMKQ-ZETCQYMHSA-N,"InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)/t7-/m0/s1",N[C@@H](Cc1ccc(O)c(C(=O)O)c1)C(=O)O,C10H11NO5,,225.063722452,AZXBADPWXOWMKQ,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,8.700940370559692
7542,237,528,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_2_1iron,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7543,237,528,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_2_1iron,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7544,237,528,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_2_1iron,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
7545,237,528,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_2_1iron,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
7546,237,528,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_2_1iron,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Alliaria petiolata,440662.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Alliaria'],['Alliaria petiolata'],6,3,7.5
7547,237,528,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_2_1iron,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,3,7.5
7548,237,528,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_2_1iron,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica nigra,833635.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica nigra'],6,3,7.5
7549,237,528,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_2_1iron,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7550,237,528,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_2_1iron,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
7551,237,528,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,HUJXHFRXWWGYQH-UHFFFAOYSA-O,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,C16H24NO5+,pos_2_1iron,310.16489928808994,HUJXHFRXWWGYQH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,3,7.5
7552,236,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7553,236,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,1,6.5
7554,236,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
7555,236,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
7556,236,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,1,6.5
7557,236,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,1,6.5
7558,236,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
7559,231,-1,,,,0.0,MS1_match,BLKMDORKRDACEI-OVKLUEDNSA-N,"InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1",COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H20O10,pos_1_1proton1ethylamine,360.1056468399999,BLKMDORKRDACEI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7560,231,-1,,,,0.0,MS1_match,QCIGTAPXKGNROR-GDYWFKHXSA-N,"InChI=1S/C15H20O10/c1-24-8-3-6(4-9(25-2)12(8)20)10(18)13(21)15(23)14(22)11(19)7(17)5-16/h3-4,7,11,14-17,19-20,22-23H,5H2,1-2H3/t7-,11-,14+,15+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1O,C15H20O10,pos_1_1proton1ethylamine,360.10564684,QCIGTAPXKGNROR,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
7561,231,-1,,,,0.0,MS1_match,IJOPWQAWCGNMBI-IJKURQBASA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-15-11-16(19-6-18-11)21-7-20-15)26-5-10-13(24)14(25)12(23)9(4-22)27-10/h6-10,12-14,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8-,9+,10-,12-,13-,14-/m1/s1",C[C@H](CCNc1nc[nH]c2ncnc1-2)OC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,C16H25N5O6,pos_1_1sodium,383.18048352,IJOPWQAWCGNMBI,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7562,231,-1,,,,0.0,MS1_match,DRPMMLWYLAPTPK-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_1_1sodium,383.18048352,DRPMMLWYLAPTPK,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7563,231,-1,,,,0.0,MS1_match,WSELIHNWDGFXRQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)",CC(CO)CCNc1ncnc2ncn(C3OC(CO)C(O)C(O)C3O)c12,C16H25N5O6,pos_1_1sodium,383.18048352,WSELIHNWDGFXRQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7564,231,-1,,,,0.0,MS1_match,QRZHDHJUYBONQQ-UHFFFAOYSA-N,"InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)",CC(CCNc1nc[nH]c2ncnc1-2)COC1OC(CO)C(O)C(O)C1O,C16H25N5O6,pos_1_1sodium,383.18048352,QRZHDHJUYBONQQ,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7565,230,63,Amino acids and Peptides,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,UTXNRISXYKZJTH-MRVPVSSYSA-N,"InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3/t8-/m1/s1",COc1cc(C(=O)[C@H](O)CO)ccc1O,C10H12O5,pos_2MHNH3,212.068473484,UTXNRISXYKZJTH,Shikimates and Phenylpropanoids,,,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
7566,228,-1,,,,0.29400912,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Magallana gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,0,2.1760364770889282
7567,228,-1,,,,0.29400912,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Crassostrea gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,0,2.1760364770889282
7568,228,-1,,,,0.29400912,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Corbicula japonica,920654.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Venerida'],['Cyrenidae'],['Unknown'],['Corbicula'],['Corbicula japonica'],1,0,2.1760364770889282
7569,228,-1,,,,0.29400912,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Corbicula sandai,920655.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Venerida'],['Cyrenidae'],['Unknown'],['Corbicula'],['Corbicula sandai'],1,0,2.1760364770889282
7570,224,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-QHAYPTCMSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,C16H18O8,pos_1_1sodium1acetonitrile,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7571,224,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-OTCYKTEZSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O8,pos_1_1sodium1acetonitrile,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7572,224,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-QHAYPTCMSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,C16H18O8,pos_1_1sodium1acetonitrile,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7573,224,-1,,,,0.0,MS1_match,BMRSEYFENKXDIS-OTCYKTEZSA-N,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,C16H18O8,pos_1_1sodium1acetonitrile,338.1001675359999,BMRSEYFENKXDIS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7574,224,-1,,,,0.0,MS1_match,YUDPTGPSBJVHCN-YJUJGKJLSA-N,"InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16?/m1/s1",Cc1cc(=O)oc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C16H18O8,pos_1_1sodium1acetonitrile,338.100167536,YUDPTGPSBJVHCN,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7575,224,-1,,,,0.0,MS1_match,BNOTVQGTWXPTHW-VUDGCMKMSA-N,"InChI=1S/C16H18O8/c1-21-12-8-10(4-6-11(12)17)5-7-14(18)24-13(16(20)23-3)9-15(19)22-2/h4-8,13,17H,9H2,1-3H3/b7-5+/t13-/m1/s1",COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OC,C16H18O8,pos_1_1sodium1acetonitrile,338.100167536,BNOTVQGTWXPTHW,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7576,224,-1,,,,0.0,MS1_match,CZEPGRFOSIXBAN-HWLVHQFTSA-N,"InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)37)30-31(56-34-29(48)25(44)21(40)17(8-36)54-34)23(42)19-13(38)5-11(6-15(19)52-30)51-33-28(47)26(45)22(41)18(55-33)9-50-32-27(46)24(43)20(39)16(7-35)53-32/h2-6,16-18,20-22,24-29,32-41,43-48H,7-9H2,1H3/t16-,17-,18-,20-,21-,22-,24+,25+,26+,27-,28+,29-,32-,33-,34+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C34H42O22,pos_2_2proton,802.216772984,CZEPGRFOSIXBAN,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia camporum,3932745.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia camporum'],6,0,6.0
7577,224,-1,,,,0.0,MS1_match,CZEPGRFOSIXBAN-HWLVHQFTSA-N,"InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)37)30-31(56-34-29(48)25(44)21(40)17(8-36)54-34)23(42)19-13(38)5-11(6-15(19)52-30)51-33-28(47)26(45)22(41)18(55-33)9-50-32-27(46)24(43)20(39)16(7-35)53-32/h2-6,16-18,20-22,24-29,32-41,43-48H,7-9H2,1H3/t16-,17-,18-,20-,21-,22-,24+,25+,26+,27-,28+,29-,32-,33-,34+/m1/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,C34H42O22,pos_2_2proton,802.216772984,CZEPGRFOSIXBAN,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nerisyrenia linearifolia,560657.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Physarieae'],['Nerisyrenia'],['Nerisyrenia linearifolia'],6,0,6.0
7578,222,19,Fatty acids,Sphingolipids,Sphingoid bases,0.7526967,ISDB,JJTXQCMHUFFVOF-RIYZIHGNSA-N,"InChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+",CC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C,C18H30O,,262.22966558,JJTXQCMHUFFVOF,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Diacarnus spinipoculum,644861.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Poecilosclerida'],['Podospongiidae'],['Unknown'],['Diacarnus'],['Diacarnus spinipoculum'],2,0,5.010786771774292
7579,221,-1,,,,0.34844565,ISDB,ILTIJHIVTUMMEE-UHFFFAOYSA-N,"InChI=1S/C17H18O5/c1-9(2)4-5-11(18)10-8-14(21)15-12(19)6-7-13(20)16(15)17(10)22-3/h4,6-8,11,18,21H,5H2,1-3H3",COc1c(C(O)CC=C(C)C)cc(O)c2c1C(=O)C=CC2=O,C17H18O5,,302.115423676,ILTIJHIVTUMMEE,Polyketides,Naphthalenes,Naphthoquinones,Onosma hispidum,6062316.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Boraginales'],['Boraginaceae'],['Lithospermeae'],['Onosma'],['Onosma hispidum'],4,0,5.393782615661621
7580,221,-1,,,,0.34844565,ISDB,ILTIJHIVTUMMEE-UHFFFAOYSA-N,"InChI=1S/C17H18O5/c1-9(2)4-5-11(18)10-8-14(21)15-12(19)6-7-13(20)16(15)17(10)22-3/h4,6-8,11,18,21H,5H2,1-3H3",COc1c(C(O)CC=C(C)C)cc(O)c2c1C(=O)C=CC2=O,C17H18O5,,302.115423676,ILTIJHIVTUMMEE,Polyketides,Naphthalenes,Naphthoquinones,Onosma hispida,7052929.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Boraginales'],['Boraginaceae'],['Lithospermeae'],['Onosma'],['Onosma hispida'],4,0,5.393782615661621
7581,219,-1,,,,0.0,MS1_match,DJOJDHGQRNZXQQ-AWEZNQCLSA-N,"InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1",COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,C16H14O5,pos_2MH,286.084123548,DJOJDHGQRNZXQQ,Shikimates and Phenylpropanoids,Flavonoids,Flavanones,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7582,217,-1,,,,0.550965,ISDB,IBVFUNAQXWFZQB-UHFFFAOYSA-N,"InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3",CC(C)=CCOc1ccc(CCO)cc1,C13H18O2,,206.130679816,IBVFUNAQXWFZQB,,,,Citrus medica,798604.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Citrus'],['Citrus medica'],4,0,6.20386004447937
7583,217,-1,,,,0.550965,ISDB,IBVFUNAQXWFZQB-UHFFFAOYSA-N,"InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3",CC(C)=CCOc1ccc(CCO)cc1,C13H18O2,,206.130679816,IBVFUNAQXWFZQB,,,,Citrus tamurana,422759.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Sapindales'],['Rutaceae'],['Unknown'],['Citrus'],['Citrus tamurana'],4,0,6.20386004447937
7584,216,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1sodium1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
7585,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7586,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7587,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7588,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7589,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,0,6.0
7590,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,0,6.0
7591,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,0,6.0
7592,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,0,6.0
7593,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,0,6.0
7594,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,0,6.0
7595,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
7596,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
7597,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0
7598,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
7599,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia clypeata,19455.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia clypeata'],6,0,6.0
7600,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Carrichtera annua,382509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Carrichtera'],['Carrichtera annua'],6,0,6.0
7601,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia macrocarpa,870381.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia macrocarpa'],6,0,6.0
7602,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
7603,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7604,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,0,6.0
7605,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7606,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7607,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
7608,216,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-LNVDRNJUSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1",O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,C7H12O6,pos_1_1sodium1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7609,216,-1,,,,0.0,MS1_match,AAWZDTNXLSGCEK-FZTZQNQQSA-N,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7-/m0/s1",O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](O)C1,C7H12O6,pos_1_1sodium1acetonitrile,192.063388104,AAWZDTNXLSGCEK,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7610,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7611,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7612,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-MDWZMJQESA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+",C=CCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7613,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7614,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica macrocarpa,453632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica macrocarpa'],6,0,6.0
7615,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica incana,662689.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica incana'],6,0,6.0
7616,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica insularis,453640.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica insularis'],6,0,6.0
7617,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica montana,453628.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica montana'],6,0,6.0
7618,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica cretica,453638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica cretica'],6,0,6.0
7619,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica rupestris,453636.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rupestris'],6,0,6.0
7620,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-AHMUMSBHSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.06577325199993,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Hirschfeldia incana,135898.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Hirschfeldia'],['Hirschfeldia incana'],6,0,6.0
7621,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
7622,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Lepidium peruvianum,3931732.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium peruvianum'],6,0,6.0
7623,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Eruca sativa,1098252.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Eruca'],['Eruca vesicaria'],6,0,6.0
7624,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia clypeata,19455.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia clypeata'],6,0,6.0
7625,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Carrichtera annua,382509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Carrichtera'],['Carrichtera annua'],6,0,6.0
7626,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Fibigia macrocarpa,870381.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Fibigia'],['Fibigia macrocarpa'],6,0,6.0
7627,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-KALKGZTMSA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7628,216,-1,,,,0.0,MS1_match,XMJFVIGTHMOGNZ-TUOOSTIISA-N,"InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11+,12+/m1/s1",C=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,C12H21NO9S2,pos_2_2proton3acetonitrile,387.065773252,XMJFVIGTHMOGNZ,Amino acids and Peptides,Amino acid glycosides,Glucosinolates,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,0,6.0
7629,213,19,Fatty acids,Sphingolipids,Sphingoid bases,0.41483715,ISDB,XCQXXZNWAPMVBK-CMDGGOBGSA-N,"InChI=1S/C12H23NO/c1-4-5-6-7-8-9-12(14)13-10-11(2)3/h8-9,11H,4-7,10H2,1-3H3,(H,13,14)/b9-8+",CCCCC/C=C/C(=O)NCC(C)C,C12H23NO,,197.177964356,XCQXXZNWAPMVBK,Fatty acids,Fatty amides,N-acyl amines,Acmella radicans,151027.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Acmella'],['Acmella radicans'],1,1,3.1593486070632935
7630,213,19,Fatty acids,Sphingolipids,Sphingoid bases,0.41483715,ISDB,XCQXXZNWAPMVBK-CMDGGOBGSA-N,"InChI=1S/C12H23NO/c1-4-5-6-7-8-9-12(14)13-10-11(2)3/h8-9,11H,4-7,10H2,1-3H3,(H,13,14)/b9-8+",CCCCC/C=C/C(=O)NCC(C)C,C12H23NO,,197.177964356,XCQXXZNWAPMVBK,Fatty acids,Fatty amides,N-acyl amines,Spilanthes radicans,7605630.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Heliantheae'],['Spilanthes'],['Spilanthes radicans'],1,1,3.1593486070632935
7631,212,621,Shikimates and Phenylpropanoids,Small peptides,Flavonols,0.0,MS1_match,VAMXMNNIEUEQDV-UHFFFAOYSA-N,"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",COC(=O)c1ccccc1N,C8H9NO2,pos_2MH,151.063328528,VAMXMNNIEUEQDV,Amino acids and Peptides,Small peptides,Aminoacids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,2,7.0
7632,212,621,Shikimates and Phenylpropanoids,Small peptides,Flavonols,0.0,MS1_match,VAMXMNNIEUEQDV-UHFFFAOYSA-N,"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",COC(=O)c1ccccc1N,C8H9NO2,pos_2MH,151.063328528,VAMXMNNIEUEQDV,Amino acids and Peptides,Small peptides,Aminoacids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,2,7.0
7633,211,463,Fatty acids,Fatty esters,Fatty acyl carnitines,0.97714454,ISDB,XOMRRQXKHMYMOC-UHFFFAOYSA-N,"InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3",CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,C23H45NO4,,399.33485892,XOMRRQXKHMYMOC,Fatty acids,Fatty esters,Fatty acyl carnitines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,9.408578157424927
7634,211,463,Fatty acids,Fatty esters,Fatty acyl carnitines,0.97714454,ISDB,XOMRRQXKHMYMOC-OAQYLSRUSA-N,"InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1",CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,C23H45NO4,,399.33485892,XOMRRQXKHMYMOC,Fatty acids,Fatty esters,Fatty acyl carnitines,Apis cerana,625771.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Apidae'],['Apini'],['Apis'],['Apis cerana'],4,3,9.408578157424927
7635,210,-1,,,,0.0,MS1_match,OINWOHIZFCLCPY-UHFFFAOYSA-N,"InChI=1S/C10H7NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4H,5H2,(H,12,13)",O=C(O)CC1=c2ccccc2=NC1=O,C10H7NO3,pos_1_1proton1ammonium,189.042593084,OINWOHIZFCLCPY,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7636,210,-1,,,,0.0,MS1_match,LLLPDUXGHXIXIW-UHFFFAOYSA-N,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)",O=CNc1ccccc1C(=O)O,C8H7NO3,pos_1_1proton1acetonitrile,165.042593084,LLLPDUXGHXIXIW,Alkaloids,Anthranilic acid alkaloids,Anthranillic acid derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7637,207,489,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,0.0,MS1_match,NVPJTXMOQCANSN-MRVPVSSYSA-N,"InChI=1S/C11H10O6/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-/m1/s1",O=C(O)C[C@@H](OC(=O)c1ccccc1)C(=O)O,C11H10O6,pos_1_1proton1ammonium,238.04773804,NVPJTXMOQCANSN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
7638,205,660,Shikimates and Phenylpropanoids,Linear polyketides,Shikimic acids and derivatives,0.24137843,ISDB,IRFQGMAASYXYIA-WCTZXXKLSA-N,"InChI=1S/C9H14O5/c1-4-3-6(14-9(4)13)8(12)7(11)5(2)10/h3,5-8,10-12H,1-2H3/t5-,6-,7-,8-/m1/s1",CC1=C[C@H]([C@@H](O)[C@H](O)[C@@H](C)O)OC1=O,C9H14O5,,202.084123548,IRFQGMAASYXYIA,Polyketides,Linear polyketides,Acetogenins,Xylotumulus gibbisporus,819772.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Sordariomycetes'],['Xylariales'],['Xylariaceae'],['Unknown'],['Xylotumulus'],['Xylotumulus gibbisporus'],1,2,2.9655137062072754
7639,204,-1,,,,0.0,MS1_match,SBMNPABNWKXNBJ-BQBZGAKWSA-N,"InChI=1S/C9H19N3O4/c10-4-2-1-3-7(9(15)16)12-8(14)6(11)5-13/h6-7,13H,1-5,10-11H2,(H,12,14)(H,15,16)/t6-,7-/m0/s1",NCCCC[C@H](NC(=O)[C@@H](N)CO)C(=O)O,C9H19N3O4,pos_2MK,233.137556088,SBMNPABNWKXNBJ,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7640,203,398,Shikimates and Phenylpropanoids,Tryptophan alkaloids,Cinnamic acids and derivatives,0.0,MS1_match,VRJYLVZCUCQVBL-CCEZHUSRSA-N,"InChI=1S/C16H13NO2/c1-19-15(11-7-3-2-4-8-11)14-12-9-5-6-10-13(12)17-16(14)18/h2-10H,1H3,(H,17,18)/b15-14+",CO/C(=C1/C(=O)Nc2ccccc21)c1ccccc1,C16H13NO2,pos_1_1proton1dmso,251.094628656,VRJYLVZCUCQVBL,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Isatis costata,3932101.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis costata'],6,2,7.0
7641,201,-1,,,,0.0,MS1_match,RFWGABANNQMHMZ-ZCHJGGQASA-N,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1",C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1,C25H32O13,pos_1_1proton1ethylamine,540.1842910839998,RFWGABANNQMHMZ,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7642,201,-1,,,,0.0,MS1_match,RFWGABANNQMHMZ-ZCHJGGQASA-N,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1",C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1,C25H32O13,pos_1_1proton1ethylamine,540.1842910839998,RFWGABANNQMHMZ,Terpenoids,Monoterpenoids,Secoiridoid monoterpenoids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7643,199,487,Polyketides,Aromatic polyketides,Catechols with side chains,0.31582937,ISDB,RHNOVGQCBCXKQI-KTKRTIGZSA-N,"InChI=1S/C25H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26-2)22-25(21-23)27-3/h9-10,20-22H,4-8,11-19H2,1-3H3/b10-9-",CCCCCC/C=C\CCCCCCCCCc1cc(OC)cc(OC)c1,C25H42O2,,374.318480584,RHNOVGQCBCXKQI,Polyketides,Aromatic polyketides,Catechols with side chains,Iris pallasii,43081.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Iridaceae'],['Irideae'],['Iris'],['Iris pallasii'],4,3,6.7633174657821655
7644,198,18,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.20474066,ISDB,TWBNKXFGAHSGNJ-LVSLPKHJSA-N,"InChI=1S/C28H50NO7P/c1-7-8-9-15-18-25(2)19-16-13-11-10-12-14-17-20-27(34-6)28(31)35-23-26(30)24-36-37(32,33)22-21-29(3,4)5/h7,10-11,25-27,30H,1,8-9,13,15-24H2,2-6H3/t25?,26-,27+/m1/s1",C=CCCCCC(C)CCCC=CC#CCC[C@H](OC)C(=O)OC[C@@H](O)COP(=O)([O-])CC[N+](C)(C)C,C28H50NO7P,,543.33248957,TWBNKXFGAHSGNJ,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Stelletta,662723.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Tetractinellida'],['Ancorinidae'],['Unknown'],['Stelletta'],['Unknown'],2,3,4.318962633609772
7645,196,19,Fatty acids,Sphingolipids,Sphingoid bases,0.586226,ISDB,AKXWKMQPINMKAE-WLDGIZNKSA-N,"InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,11-14,16H,1,4-10,15H2,2H3/b12-11+/t13-,14+/m1/s1",C=CCCCCCCC/C=C/[C@H](O)[C@@H](C)N,C14H27NO,,225.209264484,AKXWKMQPINMKAE,Fatty acids,Sphingolipids,Sphingoid bases,Pseudodistoma crucigaster,103242.0,['Eukaryota'],['Metazoa'],['Chordata'],['Ascidiacea'],['Enterogona'],['Pseudodistomidae'],['Unknown'],['Pseudodistoma'],['Pseudodistoma crucigaster'],2,3,5.844903945922852
7646,195,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7647,195,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7648,195,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7649,195,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7650,195,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,LWEHRPZXRYZMDC-UJPOAAIJSA-N,"InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1",COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O8,pos_1_1proton1acetonitrile,302.100167536,LWEHRPZXRYZMDC,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7651,194,19,Fatty acids,Sphingolipids,Sphingoid bases,0.80967,ISDB,TUCMDDWTBVMRTP-UHFFFAOYSA-N,"InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3",CCC=CCC=CCC=CCCCCCCCC=O,C18H30O,,262.22966558,TUCMDDWTBVMRTP,Fatty acids,Fatty acyls,Fatty aldehydes,Zingiber officinale,1063866.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Zingiberales'],['Zingiberaceae'],['Unknown'],['Zingiber'],['Zingiber officinale'],4,1,7.738679885864258
7652,192,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,WLJVNTCWHIRURA-UHFFFAOYSA-N,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",O=C(O)CCCCCC(=O)O,C7H12O4,pos_1_1proton2acetonitrile,160.073558864,WLJVNTCWHIRURA,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7653,190,19,Fatty acids,Sphingolipids,Sphingoid bases,0.6723007,ISDB,PESDJELQYIQZBG-RMQQFATJSA-N,"InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20(22)21(23)24-19/h9-10,19-20,22H,2-8,11-18H2,1H3/b10-9+/t19-,20-/m1/s1",CCCCCCCC/C=C/CCCCCCC[C@@H]1C[C@@H](O)C(=O)O1,C21H38O3,,338.282095076,PESDJELQYIQZBG,Polyketides,,,Garcinia mannii,155007.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Clusiaceae'],['Garcinieae'],['Garcinia'],['Garcinia mannii'],4,0,6.689202785491943
7654,189,46,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,SSWZIHDEYOORCA-UHFFFAOYSA-N,"InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3",C[S+]([O-])CCCCCCCCN,C9H21NOS,pos_1_1proton1acetonitrile,191.134385292,SSWZIHDEYOORCA,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7655,189,46,Alkaloids,Fatty acyls,Hydrocarbons,0.0,MS1_match,VRYSUGWFYFXWLB-UHFFFAOYSA-N,"InChI=1S/C9H17NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3",C[S+]([O-])CCCCCCCC#N,C9H17NOS,pos_1_1proton1ethylamine,187.103085164,VRYSUGWFYFXWLB,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7656,188,-1,,,,0.0,MS1_match,OKIIWFXZWJTTLY-JTQLQIEISA-N,"InChI=1S/C10H18O5S/c1-16-6-4-2-3-5-10(15,9(13)14)7-8(11)12/h15H,2-7H2,1H3,(H,11,12)(H,13,14)/t10-/m0/s1",CSCCCCC[C@](O)(CC(=O)O)C(=O)O,C10H18O5S,pos_2MCH3CNNa,250.087494676,OKIIWFXZWJTTLY,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7657,187,95,Fatty acids,Fatty esters,Wax monoesters,0.6762207,ISDB,,,,,,,CEZLGLLDSAKBNX,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,2.704882860183716
7658,184,-1,,,,0.0,MS1_match,SBLKVIQSIHEQOF-UHFFFAOYSA-N,"InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)",O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,SBLKVIQSIHEQOF,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7659,184,-1,,,,0.0,MS1_match,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,pos_1_1proton1ethylamine,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7660,184,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Erucaria microcarpa,632830.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Erucaria'],['Erucaria microcarpa'],6,0,6.0
7661,184,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Diplotaxis harra,869410.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
7662,184,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7663,184,-1,,,,0.0,MS1_match,FBUKVWPVBMHYJY-UHFFFAOYSA-N,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,C9H18O2,pos_2MHCH3CN,158.130679816,FBUKVWPVBMHYJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7664,184,-1,,,,0.0,MS1_match,BRHDDEIRQPDPMG-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1,C10H18O2,pos_2MHNH3,170.130679816,BRHDDEIRQPDPMG,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
7665,184,-1,,,,0.0,MS1_match,BCTBAGTXFYWYMW-WCBMZHEXSA-N,"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1",C=C[C@]1(C)CC[C@H](O)C(C)(C)O1,C10H18O2,pos_2MHNH3,170.130679816,BCTBAGTXFYWYMW,Terpenoids,Monoterpenoids,Acyclic monoterpenoids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
7666,181,-1,,,,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1potassium,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7667,181,-1,,,,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1potassium,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7668,181,-1,,,,0.0,MS1_match,NZLXTWAEDURRNL-TZNOJPMFSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1potassium,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
7669,179,36,Alkaloids,Ornithine alkaloids,Tropane alkaloids,0.45021135,ISDB,GZYSVGWNLDGWPZ-WOPDTQHZSA-N,"InChI=1S/C13H23NO2/c1-3-10(2)13(15)16-9-11-6-8-14-7-4-5-12(11)14/h10-12H,3-9H2,1-2H3/t10-,11+,12+/m1/s1",CC[C@@H](C)C(=O)OC[C@@H]1CCN2CCC[C@@H]12,C13H23NO2,,225.172878976,GZYSVGWNLDGWPZ,Alkaloids,Ornithine alkaloids,Pyrrolizidine alkaloids,Osyris alba,124275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Santalales'],['Santalaceae'],['Unknown'],['Osyris'],['Osyris alba'],4,2,6.800845384597778
7670,178,596,Terpenoids,Apocarotenoids,Apocarotenoids (β-),0.37407404,ISDB,UIUSQYGQZRBKCC-NHWXEJKLSA-N,"InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-26,36-37,41H,5,27-29H2,1-4,6-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1",C=C1C=CCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,C40H54O,,550.417466348,UIUSQYGQZRBKCC,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-γ)",Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,1,5.996296167373657
7671,175,-1,,,,0.0,MS1_match,SCEPATPTKMFDSR-QDSFYBSMSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,SCEPATPTKMFDSR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
7672,175,-1,,,,0.0,MS1_match,SCEPATPTKMFDSR-QDSFYBSMSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,SCEPATPTKMFDSR,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,0,6.0
7673,175,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-GUDFZDROSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0
7674,175,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-CSNYLUTCSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.2112936800003,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7675,175,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-GUDFZDROSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0
7676,175,-1,,,,0.0,MS1_match,QFSDWLPMRWDFID-CSNYLUTCSA-N,"InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.2112936800003,QFSDWLPMRWDFID,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7677,175,-1,,,,0.0,MS1_match,VRYWDBDPXMHHGE-HRPPYHBASA-N,"InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,30+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,VRYWDBDPXMHHGE,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lobularia maritima,213304.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Lobularia'],['Lobularia maritima'],6,0,6.0
7678,175,-1,,,,0.0,MS1_match,SWLAGPBCNLYKPV-IZTNLRHTSA-N,"InChI=1S/C33H40O20/c1-10-20(38)25(43)30(53-32-27(45)24(42)22(40)18(8-34)51-32)33(48-10)49-12-6-14(36)19-17(7-12)50-28(11-3-4-13(35)16(5-11)46-2)29(23(19)41)52-31-26(44)21(39)15(37)9-47-31/h3-7,10,15,18,20-22,24-27,30-40,42-45H,8-9H2,1-2H3/t10-,15-,18+,20-,21-,22+,24-,25+,26+,27+,30+,31+,32-,33-/m0/s1",COc1cc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)ccc1O,C33H40O20,pos_1_1sodium,756.21129368,SWLAGPBCNLYKPV,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Farsetia aegyptia,76838.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Farsetia'],['Farsetia aegyptia'],6,0,6.0
7679,175,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-UHFFFAOYSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3",CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
7680,175,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-WTSHROFVSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
7681,175,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-UHFFFAOYSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3",CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium syvaschicum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
7682,175,-1,,,,0.0,MS1_match,BFCXCFJUDBNEMU-WTSHROFVSA-N,"InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,BFCXCFJUDBNEMU,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium cartilagineum,517275.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium cartilagineum'],6,0,6.0
7683,175,-1,,,,0.0,MS1_match,WLPJMCCYDZFCBL-HTMUFORZSA-N,"InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,WLPJMCCYDZFCBL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7684,175,-1,,,,0.0,MS1_match,WLPJMCCYDZFCBL-HTMUFORZSA-N,"InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,WLPJMCCYDZFCBL,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7685,175,-1,,,,0.0,MS1_match,OVNMTUYAJFNFBZ-VGMNLMFASA-N,"InChI=1S/C33H40O20/c1-10-19(38)29(52-31-25(44)23(42)20(39)16(8-34)50-31)27(46)33(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)30(22(18)41)53-32-26(45)24(43)21(40)17(9-35)51-32/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31-,32-,33-/m0/s1",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,C33H40O20,pos_1_1sodium,756.21129368,OVNMTUYAJFNFBZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Cardamine leucantha,131963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine leucantha'],6,0,6.0
7686,172,-1,,,,0.0,MS1_match,KPBOLLJJMHIJPH-PQZOIKATSA-N,"InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-",O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO,C18H32O3,pos_1_1proton1ethylamine,296.235144884,KPBOLLJJMHIJPH,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7687,172,-1,,,,0.0,MS1_match,KIHBGTRZFAVZRV-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",CCCCCCCCCCCCCCCCC(O)C(=O)O,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,KIHBGTRZFAVZRV,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7688,172,-1,,,,0.0,MS1_match,VLHZUYUOEGBBJB-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)",O=C(O)CCCCCCCCCCCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,VLHZUYUOEGBBJB,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7689,172,-1,,,,0.0,MS1_match,HDMPRVPFPXXMCE-VGLFAYCPSA-N,"InChI=1S/C18H36O3/c19-16-12-8-4-1-2-6-10-14-18(21)15-11-7-3-5-9-13-17-20/h2,6,18-21H,1,3-5,7-17H2/b6-2-/t18-/m1/s1",OCCCCC/C=C\CC[C@@H](O)CCCCCCCCO,C18H36O3,pos_1_1proton1acetonitrile,300.266445012,HDMPRVPFPXXMCE,Fatty acids,Fatty acyls,Fatty alcohols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7690,171,664,Fatty acids,Octadecanoids,Other Octadecanoids,0.0,MS1_match,MKYUCBXUUSZMQB-MKZMYESJSA-N,"InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+",CC/C=C\CC(O)C(O)/C=C/C(O)CCCCCCCC(=O)O,C18H32O5,pos_1_1proton1ammonium,328.224974124,MKYUCBXUUSZMQB,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7691,169,159,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.72189575,ISDB,VXUOFDJKYGDUJI-OAQYLSRUSA-N,"InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1",CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C22H46NO7P,,467.3011894419999,VXUOFDJKYGDUJI,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Homo sapiens,770315.0,['Eukaryota'],['Metazoa'],['Chordata'],['Mammalia'],['Primates'],['Hominidae'],['Unknown'],['Homo'],['Homo sapiens'],2,3,6.387583017349243
7692,166,506,Shikimates and Phenylpropanoids,,,0.0,MS1_match,FVKIBVYKSWGGPY-JEFSMQFLSA-N,"InChI=1S/C19H26O12/c20-5-9-11(22)13(24)15(26)17(29-9)7-1-3-8(4-2-7)18(28)31-19-16(27)14(25)12(23)10(6-21)30-19/h1-4,9-17,19-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19+/m1/s1",O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,C19H26O12,pos_2_2sodium,446.142426272,FVKIBVYKSWGGPY,Shikimates and Phenylpropanoids,,,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,1,6.5
7693,165,-1,,,,0.0,MS1_match,MQBQGJJLRUWJMZ-URRCMRDSSA-N,"InChI=1S/C16H20O10/c1-24-9-5-7(4-8(18)12(9)20)2-3-11(19)26-16-15(23)14(22)13(21)10(6-17)25-16/h2-5,10,13-18,20-23H,6H2,1H3/b3-2+/t10-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O,C16H20O10,pos_1_1proton1ethylamine,372.10564684,MQBQGJJLRUWJMZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7694,162,368,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,QYDYPVFESGNLHU-KHPPLWFESA-N,"InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-",CCCCCCCC/C=C\CCCCCCCC(=O)OC,C19H36O2,pos_1_1proton1ethylamine,296.271530392,QYDYPVFESGNLHU,Fatty acids,Fatty esters,Wax monoesters,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,3,7.5
7695,162,368,Fatty acids,Fatty esters,Wax monoesters,0.0,MS1_match,RBKMRGOHCLRTLZ-KHPPLWFESA-N,"InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11H,3-9,12-20H2,1-2H3/b11-10-",CCCCCCCC/C=C\CCCCCCCCCC(=O)OC,C21H40O2,pos_1_1proton1ammonium,324.30283052,RBKMRGOHCLRTLZ,Fatty acids,Fatty esters,Wax monoesters,Pringlea antiscorbutica,224037.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thelypodieae'],['Pringlea'],['Pringlea antiscorbutica'],6,3,7.5
7696,161,183,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",0.2589715,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Magallana gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,3,3.53588604927063
7697,161,183,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",0.2589715,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Crassostrea gigas,987409.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Ostreida'],['Ostreidae'],['Unknown'],['Magallana'],['Magallana gigas'],1,3,3.53588604927063
7698,161,183,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",0.2589715,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Corbicula japonica,920654.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Venerida'],['Cyrenidae'],['Unknown'],['Corbicula'],['Corbicula japonica'],1,3,3.53588604927063
7699,161,183,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",0.2589715,ISDB,QOCBLJWPUILPNE-DGDOQUKGSA-N,"InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1",CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1,C40H54O3,,582.407295588,QOCBLJWPUILPNE,Terpenoids,Carotenoids (C40),"Carotenoids (C40, β-β)",Corbicula sandai,920655.0,['Eukaryota'],['Metazoa'],['Mollusca'],['Bivalvia'],['Venerida'],['Cyrenidae'],['Unknown'],['Corbicula'],['Corbicula sandai'],1,3,3.53588604927063
7700,159,-1,,,,0.0,MS1_match,MKYPKZSGLSOGLL-LURJTMIESA-N,"InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1",N[C@@H](CCC(=O)NCCCC(=O)O)C(=O)O,C9H16N2O5,pos_2MCH3CNNa,232.105921612,MKYPKZSGLSOGLL,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,0,7.0
7701,157,-1,,,,0.57885516,ISDB,XSXIVVZCUAHUJO-UHFFFAOYSA-N,"InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)",CCCCCC=CCC=CCCCCCCCCCC(=O)O,C20H36O2,,308.271530392,XSXIVVZCUAHUJO,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.315420627593994
7702,156,816,Alkaloids,Pseudoalkaloids,Purine alkaloids,0.0,MS1_match,UTIRJVJBKWSIOX-ZTPIPZIISA-N,"InChI=1S/C18H34N2O13/c19-3-6(1-2-7(20)16(28)29)30-18-15(13(26)11(24)9(5-22)32-18)33-17-14(27)12(25)10(23)8(4-21)31-17/h6-15,17-18,21-27H,1-5,19-20H2,(H,28,29)/t6?,7-,8+,9+,10+,11-,12-,13-,14+,15+,17+,18+/m0/s1",NCC(CC[C@H](N)C(=O)O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C18H34N2O13,pos_2MCa,486.206089148,UTIRJVJBKWSIOX,,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7703,155,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.317378,ISDB,HBZNVZIRJWODIB-NHCUFCNUSA-N,"InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,C39H74NO8P,,715.515204958,HBZNVZIRJWODIB,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,6.769512057304382
7704,155,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.317378,ISDB,HBZNVZIRJWODIB-NHCUFCNUSA-N,"InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,C39H74NO8P,,715.515204958,HBZNVZIRJWODIB,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Lycoris incarnata,992964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asparagales'],['Amaryllidaceae'],['Unknown'],['Lycoris'],['Lycoris incarnata'],4,3,6.769512057304382
7705,152,152,Fatty acids,Fatty acyls,Hydrocarbons,0.7546319,ISDB,,,,,,,QQFSIGWYINAJOB,,,,,,['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],['Unknown'],0,0,3.0185275077819824
7706,150,88,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,0.48527908,ISDB,FUIREXPFHXOXGQ-UHFFFAOYSA-N,"InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)14(15)9-13/h7,10,13-14,16H,4-6,8-9H2,1-3H3",C=C1CCC(C(C)C)CC2C(C)=CCC12O,C15H24O,,220.182715388,FUIREXPFHXOXGQ,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Cleome droserifolia,652888.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Cleomaceae'],['Unknown'],['Cleome'],['Cleome droserifolia'],5,3,8.441116333007812
7707,150,88,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,0.48527908,ISDB,FUIREXPFHXOXGQ-UHFFFAOYSA-N,"InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)14(15)9-13/h7,10,13-14,16H,4-6,8-9H2,1-3H3",C=C1CCC(C(C)C)CC2C(C)=CCC12O,C15H24O,,220.182715388,FUIREXPFHXOXGQ,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Cleome ovalifolia,652888.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Cleomaceae'],['Unknown'],['Cleome'],['Cleome droserifolia'],5,3,8.441116333007812
7708,149,-1,,,,0.44271094,ISDB,PNGWMVLNWUQYJN-SCLBCKFNSA-N,"InChI=1S/C23H24O6/c1-12(2)18-10-16-17(29-18)6-5-14(23(16)25)22(24)13-7-8-28-19-11-21(27-4)20(26-3)9-15(13)19/h5-6,9,11,13,18,25H,1,7-8,10H2,2-4H3/t13-,18+/m0/s1",C=C(C)[C@H]1Cc2c(ccc(C(=O)[C@H]3CCOc4cc(OC)c(OC)cc43)c2O)O1,C23H24O6,,396.157288488,PNGWMVLNWUQYJN,Shikimates and Phenylpropanoids,Isoflavonoids,Rotenoids,Derris trifoliata,1064460.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Millettieae'],['Derris'],['Derris trifoliata'],4,0,5.770843744277954
7709,149,-1,,,,0.44271094,ISDB,PNGWMVLNWUQYJN-UHFFFAOYSA-N,"InChI=1S/C23H24O6/c1-12(2)18-10-16-17(29-18)6-5-14(23(16)25)22(24)13-7-8-28-19-11-21(27-4)20(26-3)9-15(13)19/h5-6,9,11,13,18,25H,1,7-8,10H2,2-4H3",C=C(C)C1Cc2c(ccc(C(=O)C3CCOc4cc(OC)c(OC)cc43)c2O)O1,C23H24O6,,396.157288488,PNGWMVLNWUQYJN,Shikimates and Phenylpropanoids,Isoflavonoids,Rotenoids,Derris,383464.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Millettieae'],['Derris'],['Unknown'],4,0,5.770843744277954
7710,147,-1,,,,0.2779793,ISDB,ZBHBGEFUKBOWPQ-UHFFFAOYSA-N,"InChI=1S/C29H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(31)23-21-26-20-22-27(30)28(25-26)32-2/h20-23,25,30H,3-19,24H2,1-2H3",CCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1,C29H48O4,,460.355260016,ZBHBGEFUKBOWPQ,,,,Spiraea formosana,258075.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Spiraeeae'],['Spiraea'],['Spiraea formosana'],4,0,5.11191725730896
7711,147,-1,,,,0.2779793,ISDB,ZBHBGEFUKBOWPQ-UHFFFAOYSA-N,"InChI=1S/C29H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(31)23-21-26-20-22-27(30)28(25-26)32-2/h20-23,25,30H,3-19,24H2,1-2H3",CCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1,C29H48O4,,460.355260016,ZBHBGEFUKBOWPQ,,,,Pavetta owariensis,7626926.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Gentianales'],['Rubiaceae'],['Pavetteae'],['Pavetta'],['Pavetta owariensis'],4,0,5.11191725730896
7712,145,14,Fatty acids,Fatty acyls,Hydrocarbons,0.48680773,ISDB,XELQWTQOCQWWCJ-ZPFDUUQYSA-N,"InChI=1S/C13H15NO4/c15-9-3-4-14-11(6-9)13-7-10(18-14)2-1-8(13)5-12(16)17-13/h1-2,5,9-11,15H,3-4,6-7H2/t9-,10-,11-,13-/m0/s1",O=C1C=C2C=C[C@H]3C[C@@]2(O1)[C@@H]1C[C@@H](O)CCN1O3,C13H15NO4,,249.10010796,XELQWTQOCQWWCJ,Alkaloids,,,Flueggea suffruticosa,351504.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Phyllanthaceae'],['Phyllantheae'],['Flueggea'],['Flueggea suffruticosa'],4,0,5.947230935096741
7713,144,-1,,,,0.52188206,ISDB,OYKAXBUWOIRLGF-VMBRNALUSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+",CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)O,C18H28O3,,292.203844756,OYKAXBUWOIRLGF,Fatty acids,Fatty acyls,Fatty ethers,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.087528228759766
7714,142,-1,,,,0.0,MS1_match,RCNSAJSGRJSBKK-UHFFFAOYSA-N,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)",C=CC1=C(C)C(C=c2[nH]c(=Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O,C33H34N4O6,pos_1_1proton1ammonium,582.247834808,RCNSAJSGRJSBKK,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7715,140,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7716,140,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,3,7.5
7717,140,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,3,7.5
7718,140,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,3,7.5
7719,140,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
7720,140,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
7721,140,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5
7722,140,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-UHFFFAOYSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COc1cc(C=CC(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7723,140,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
7724,140,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7725,140,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
7726,140,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COc1cc(/C=C/C(=O)O)ccc1O,C10H10O4,pos_1_1proton1ammonium,194.0579088,KSEBMYQBYZTDHS,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
7727,140,54,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,JSDFYXMSUKTBCA-NCLBNDFESA-N,"InChI=1S/C16H20O8/c1-23-12(19)3-2-8-4-9(6-10(18)5-8)16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b3-2+/t11-,13-,14+,15-,16?/m1/s1",COC(=O)/C=C/c1cc(O)cc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,C16H20O8,pos_2_2proton2acetonitrile,340.1158176,JSDFYXMSUKTBCA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Moricandia arvensis,420029.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Moricandia'],['Moricandia arvensis'],6,3,7.5
7728,139,-1,,,,0.0,MS1_match,ILRYLPWNYFXEMH-WHFBIAKZSA-N,"InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1",N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,C7H14N2O4S,pos_1_1proton2acetonitrile,222.067427928,ILRYLPWNYFXEMH,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7729,139,-1,,,,0.0,MS1_match,ILRYLPWNYFXEMH-WHFBIAKZSA-N,"InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1",N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,C7H14N2O4S,pos_1_1proton2acetonitrile,222.067427928,ILRYLPWNYFXEMH,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7730,137,329,Alkaloids,,,0.0,MS1_match,DXLDPLVGKCAHPY-UHFFFAOYSA-N,"InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14)",CSC(S)=NCC1(O)C(=O)Nc2ccccc21,C11H12N2O2S2,pos_1_1potassium,268.034019624,DXLDPLVGKCAHPY,Alkaloids,,,Brassica oleracea var. capitata,833629.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
7731,137,329,Alkaloids,,,0.0,MS1_match,DXLDPLVGKCAHPY-UHFFFAOYSA-N,"InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14)",CSC(S)=NCC1(O)C(=O)Nc2ccccc21,C11H12N2O2S2,pos_1_1potassium,268.034019624,DXLDPLVGKCAHPY,Alkaloids,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
7732,137,329,Alkaloids,,,0.0,MS1_match,DXLDPLVGKCAHPY-UHFFFAOYSA-N,"InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14)",CSC(S)=NCC1(O)C(=O)Nc2ccccc21,C11H12N2O2S2,pos_1_1potassium,268.034019624,DXLDPLVGKCAHPY,Alkaloids,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
7733,136,57,Amino acids and Peptides,Phenylpropanoids (C6-C3),Polyamines,0.23952264,ISDB,LLEMMFPELBNINR-SKYGPZSASA-N,"InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1",OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C19H28O11,,432.163161716,LLEMMFPELBNINR,,,,Prunus cerasus,900499.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus cerasus'],4,0,4.958090543746948
7734,136,57,Amino acids and Peptides,Phenylpropanoids (C6-C3),Polyamines,0.23952264,ISDB,LLEMMFPELBNINR-SKYGPZSASA-N,"InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1",OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C19H28O11,,432.163161716,LLEMMFPELBNINR,,,,Prunus persica var. nucipersica,200001.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus persica'],4,0,4.958090543746948
7735,136,57,Amino acids and Peptides,Phenylpropanoids (C6-C3),Polyamines,0.23952264,ISDB,LLEMMFPELBNINR-SKYGPZSASA-N,"InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1",OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,C19H28O11,,432.163161716,LLEMMFPELBNINR,,,,Prunus persica,259054.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Rosales'],['Rosaceae'],['Amygdaleae'],['Prunus'],['Prunus persica'],4,0,4.958090543746948
7736,136,57,Amino acids and Peptides,Phenylpropanoids (C6-C3),Polyamines,0.23952264,ISDB,LLEMMFPELBNINR-UHFFFAOYSA-N,"InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2",OCC1OC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O,C19H28O11,,432.163161716,LLEMMFPELBNINR,,,,Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,0,4.958090543746948
7737,135,-1,,,,0.0,MS1_match,GJUUUEMPCBRUSX-INYQHVAZSA-N,"InChI=1S/C26H32O12/c1-34-18-8-12(3-5-16(18)28)7-14-15(11-36-25(14)33)21(29)13-4-6-17(19(9-13)35-2)37-26-24(32)23(31)22(30)20(10-27)38-26/h3-6,8-9,14-15,20-24,26-32H,7,10-11H2,1-2H3/t14-,15+,20+,21-,22+,23-,24+,26+/m0/s1",COc1cc(C[C@@H]2C(=O)OC[C@H]2[C@@H](O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,C26H32O12,pos_2_1iron,536.1893764639999,GJUUUEMPCBRUSX,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
7738,135,-1,,,,0.0,MS1_match,JVEJEOJOFBJWSQ-VFGFNLGMSA-N,"InChI=1S/C26H32O12/c1-34-18-8-12(3-5-16(18)28)7-14-15(11-36-25(14)33)24(13-4-6-17(29)19(9-13)35-2)38-26-23(32)22(31)21(30)20(10-27)37-26/h3-6,8-9,14-15,20-24,26-32H,7,10-11H2,1-2H3/t14-,15+,20+,21+,22-,23+,24-,26-/m0/s1",COc1cc(C[C@@H]2C(=O)OC[C@H]2[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)c(OC)c2)ccc1O,C26H32O12,pos_2_1iron,536.1893764639999,JVEJEOJOFBJWSQ,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
7739,135,-1,,,,0.0,MS1_match,DUMWGVSBOMENMQ-INYQHVAZSA-N,"InChI=1S/C26H32O12/c1-34-18-9-13(4-5-16(18)28)21(29)15-11-36-25(33)14(15)7-12-3-6-17(19(8-12)35-2)37-26-24(32)23(31)22(30)20(10-27)38-26/h3-6,8-9,14-15,20-24,26-32H,7,10-11H2,1-2H3/t14-,15+,20+,21-,22+,23-,24+,26+/m0/s1",COc1cc([C@H](O)[C@@H]2COC(=O)[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,C26H32O12,pos_2_1iron,536.1893764639999,DUMWGVSBOMENMQ,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
7740,134,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,KKLWTTVTWMTNBP-KYXYLJOWSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,KKLWTTVTWMTNBP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7741,134,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Bunias orientalis,19452.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Buniadeae'],['Bunias'],['Bunias orientalis'],6,3,7.5
7742,134,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,3,7.5
7743,134,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
7744,134,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7745,134,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
7746,134,79,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,0.0,MS1_match,XRKBRPFTFKKHEF-DGDBGZAXSA-N,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,C17H22O10,pos_1_1proton1ethylamine,386.1212969039999,XRKBRPFTFKKHEF,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7747,133,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,TUHVEAJXIMEOSA-UHFFFAOYSA-N,"InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",N=C(N)NCCCC(=O)O,C5H11N3O2,pos_1_1proton,145.085126592,TUHVEAJXIMEOSA,Amino acids and Peptides,Small peptides,Aminoacids,Lunaria annua,464805.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Biscutelleae'],['Lunaria'],['Lunaria annua'],7,3,8.5
7748,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,JXOHGGNKMLTUBP-HSUXUTPPSA-N,"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,C7H10O5,pos_2MHCH3CN,174.05282342,JXOHGGNKMLTUBP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7749,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,1,6.5
7750,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
7751,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,JXOHGGNKMLTUBP-HSUXUTPPSA-N,"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,C7H10O5,pos_2MHCH3CN,174.05282342,JXOHGGNKMLTUBP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,1,6.5
7752,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,JXOHGGNKMLTUBP-HSUXUTPPSA-N,"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,C7H10O5,pos_2MHCH3CN,174.05282342,JXOHGGNKMLTUBP,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Shikimic acids and derivatives,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
7753,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
7754,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. capitata,833629.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
7755,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
7756,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
7757,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
7758,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HZPDHXFCSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1",COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.1729385519999,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,1,6.5
7759,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
7760,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,1,6.5
7761,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,1,6.5
7762,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
7763,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. capitata,833629.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
7764,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
7765,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
7766,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,1,6.5
7767,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HZPDHXFCSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1",COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.1729385519999,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Brassica fruticulosa,919918.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica fruticulosa'],6,1,6.5
7768,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,PUETUDUXMCLALY-HOTGVXAUSA-N,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,C20H26O6,pos_2MFe,362.172938552,PUETUDUXMCLALY,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutane lignans,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,1,6.5
7769,132,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,MQBQGJJLRUWJMZ-URRCMRDSSA-N,"InChI=1S/C16H20O10/c1-24-9-5-7(4-8(18)12(9)20)2-3-11(19)26-16-15(23)14(22)13(21)10(6-17)25-16/h2-5,10,13-18,20-23H,6H2,1H3/b3-2+/t10-,13-,14+,15-,16+/m1/s1",COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O,C16H20O10,pos_1_1proton1ammonium,372.10564684,MQBQGJJLRUWJMZ,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
7770,131,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,NFNVDJGXRFEYTK-YUMQZZPRSA-N,"InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t7-,8-/m0/s1",CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,C11H20N2O5,pos_1_1proton,260.13722174,NFNVDJGXRFEYTK,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7771,131,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,GHOKWGTUZJEAQD-UHFFFAOYSA-N,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)",CC(C)(CO)C(O)C(=O)NCCC(=O)O,C9H17NO5,pos_1_1proton1acetonitrile,219.110672644,GHOKWGTUZJEAQD,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7772,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,IJFXRHURBJZNAO-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1cccc(O)c1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,IJFXRHURBJZNAO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7773,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,3,7.5
7774,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
7775,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,3,7.5
7776,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
7777,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7778,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
7779,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7780,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,3,7.5
7781,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,3,7.5
7782,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tatarica,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,3,7.5
7783,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Crambe tataria,658046.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Crambe'],['Crambe tatarica'],6,3,7.5
7784,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,3,7.5
7785,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,3,7.5
7786,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7787,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
7788,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,3,7.5
7789,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7790,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,FJKROLUGYXJWQN-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccc(O)cc1,C7H6O3,pos_1_1proton1ethylamine,138.031694052,FJKROLUGYXJWQN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,3,7.5
7791,130,269,Alkaloids,Small peptides,Simple phenolic acids,0.0,MS1_match,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",O=C(O)c1ccccc1O,C7H6O3,pos_1_1proton1ethylamine,138.031694052,YGSDEFSMJLZEOE,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7792,128,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_2MMg,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
7793,128,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_2MMg,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
7794,128,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_2MMg,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,6.0
7795,128,-1,,,,0.0,MS1_match,NMLUOJBSAYAYEM-AZQGJTAVSA-N,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,C22H28N2O3,pos_2MMg,368.2099927559999,NMLUOJBSAYAYEM,Alkaloids,Tryptophan alkaloids,Corynanthe type,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,6.0
7796,127,48,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,QSHWIQZFGQKFMA-UHFFFAOYSA-N,"InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)",NCc1[nH]cc(CCC(=O)O)c1CC(=O)O,C10H14N2O4,pos_2MNa,226.095356928,QSHWIQZFGQKFMA,Amino acids and Peptides,Small peptides,Aminoacids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
7797,126,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.72676617,ISDB,SCDGKJFOGSRPQB-JGZYSILTSA-N,"InChI=1S/C17H20O9/c1-7-3-4-8(16-12(7)9(23-2)5-11(19)26-16)24-17-15(22)14(21)13(20)10(6-18)25-17/h3-5,10,13-15,17-18,20-22H,6H2,1-2H3/t10-,13-,14+,15-,17-/m1/s1",COc1cc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(C)c12,C17H20O9,,368.11073222,SCDGKJFOGSRPQB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Perezia hebeclada,7624220.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Nassauvieae'],['Perezia'],['Perezia hebeclada'],4,3,8.40706467628479
7798,126,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.72676617,ISDB,SCDGKJFOGSRPQB-JGZYSILTSA-N,"InChI=1S/C17H20O9/c1-7-3-4-8(16-12(7)9(23-2)5-11(19)26-16)24-17-15(22)14(21)13(20)10(6-18)25-17/h3-5,10,13-15,17-18,20-22H,6H2,1-2H3/t10-,13-,14+,15-,17-/m1/s1",COc1cc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(C)c12,C17H20O9,,368.11073222,SCDGKJFOGSRPQB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Acourtia cordata,7624052.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Nassauvieae'],['Acourtia'],['Acourtia cordata'],4,3,8.40706467628479
7799,126,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.72676617,ISDB,SCDGKJFOGSRPQB-JGZYSILTSA-N,"InChI=1S/C17H20O9/c1-7-3-4-8(16-12(7)9(23-2)5-11(19)26-16)24-17-15(22)14(21)13(20)10(6-18)25-17/h3-5,10,13-15,17-18,20-22H,6H2,1-2H3/t10-,13-,14+,15-,17-/m1/s1",COc1cc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(C)c12,C17H20O9,,368.11073222,SCDGKJFOGSRPQB,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Acourtia thurberi,3893963.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Nassauvieae'],['Acourtia'],['Acourtia thurberi'],4,3,8.40706467628479
7800,124,727,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,0.549845,ISDB,LFNWHSXPVWSOHN-AEICYEGWSA-N,"InChI=1S/C14H18O3/c1-6-3-4-8-7(2)14(15)17-12(8)11-9(6)5-10-13(11)16-10/h7-8,10-13H,3-5H2,1-2H3/t7-,8-,10+,11-,12-,13+/m0/s1",CC1=C2C[C@H]3O[C@H]3[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1,C14H18O3,,234.125594436,LFNWHSXPVWSOHN,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Hippolytia dolichophylla,420729.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Hippolytia'],['Hippolytia dolichophylla'],4,3,7.699379920959473
7801,124,727,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,0.549845,ISDB,LFNWHSXPVWSOHN-AEICYEGWSA-N,"InChI=1S/C14H18O3/c1-6-3-4-8-7(2)14(15)17-12(8)11-9(6)5-10-13(11)16-10/h7-8,10-13H,3-5H2,1-2H3/t7-,8-,10+,11-,12-,13+/m0/s1",CC1=C2C[C@H]3O[C@H]3[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1,C14H18O3,,234.125594436,LFNWHSXPVWSOHN,Terpenoids,Sesquiterpenoids,Guaiane sesquiterpenoids,Athanasia linifolia,5920591.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Athanasia'],['Athanasia flexuosa'],4,3,7.699379920959473
7802,123,49,Fatty acids,Fatty Acids and Conjugates,Oxo fatty acids,0.6087987,ISDB,QIIFHOAHEFIPRF-UHFFFAOYSA-N,"InChI=1S/C13H13N/c1-10(2)3-4-11-5-6-12-7-8-14-13(12)9-11/h3-9,14H,1H2,2H3",C=C(C)C=Cc1ccc2cc[nH]c2c1,C13H13N,,183.104799416,QIIFHOAHEFIPRF,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Monodora tenuifolia,25649.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Magnoliales'],['Annonaceae'],['Monodoreae'],['Monodora'],['Monodora tenuifolia'],4,0,6.435194730758667
7803,122,-1,,,,0.0,MS1_match,IEUYPKKOHSWZRJ-UHFFFAOYSA-N,"InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h11,20,22-23,25-26,32H,3,9-10,12-19H2,1-2,4-8H3",C=C(CCC(C)C1CCC2(C)C3CC=C4C(C)(C)C(O)CCC45CC35CCC12C)C(C)C,C31H50O,pos_1_1proton1isopropanol,438.38616622,IEUYPKKOHSWZRJ,Terpenoids,Triterpenoids,Cycloartane triterpenoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7804,112,-1,,,,0.5867181,ISDB,JZDHUJAFXGNDSB-WHFBIAKZSA-N,"InChI=1S/C8H14N2O5/c1-4(8(14)15)10-7(13)5(9)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1",C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O,C8H14N2O5,,218.090271548,JZDHUJAFXGNDSB,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.346872329711914
7805,109,-1,,,,0.0,MS1_match,PUEDDPCUCPRQNY-ZYUZMQFOSA-O,"InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1",O=C(O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,C11H14NO6+,pos_2MNa,256.08156358809003,PUEDDPCUCPRQNY,Alkaloids,Nicotinic acid alkaloids,Pyridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7806,109,-1,,,,0.0,MS1_match,HVFBFUUUEIXKJL-INOXDZRUSA-N,"InChI=1S/C25H29N3O7S/c29-24-12-7-19-4-9-21(10-5-19)34-23-18-20(6-11-22(23)35-36(31,32)33)8-13-25(30)27-16-2-1-14-26-15-3-17-28-24/h4-13,18,26H,1-3,14-17H2,(H,27,30)(H,28,29)(H,31,32,33)/b12-7+,13-8+",O=C1/C=C/c2ccc(OS(=O)(=O)O)c(c2)Oc2ccc(cc2)/C=C/C(=O)NCCCNCCCCN1,C25H29N3O7S,pos_2MCa,515.172621268,HVFBFUUUEIXKJL,Alkaloids,Ornithine alkaloids,Polyamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7807,108,18,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.39911646,ISDB,WKQNRCYKYCKESD-YVHLTTHBSA-N,"InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H48NO7P,,517.316839506,WKQNRCYKYCKESD,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,7.096465826034546
7808,108,18,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.39911646,ISDB,WKQNRCYKYCKESD-YVHLTTHBSA-N,"InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,C26H48NO7P,,517.316839506,WKQNRCYKYCKESD,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,7.096465826034546
7809,108,18,Fatty acids,Glycerophospholipids,Glycerophosphocholines,0.39911646,ISDB,WKQNRCYKYCKESD-UHFFFAOYSA-N,"InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3",CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,C26H48NO7P,,517.316839506,WKQNRCYKYCKESD,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Nicotiana tabacum,222787.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Nicotianeae'],['Nicotiana'],['Nicotiana tabacum'],4,3,7.096465826034546
7810,104,89,Amino acids and Peptides,Coumarins,Simple phenolic acids,0.0,MS1_match,CFFZDZCDUFSOFZ-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",O=C(O)Cc1ccc(O)c(O)c1,C8H8O4,pos_1_1proton1acetonitrile,168.042258736,CFFZDZCDUFSOFZ,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7811,104,89,Amino acids and Peptides,Coumarins,Simple phenolic acids,0.0,MS1_match,IGMNYECMUMZDDF-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",O=C(O)Cc1cc(O)ccc1O,C8H8O4,pos_1_1proton1acetonitrile,168.042258736,IGMNYECMUMZDDF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7812,103,-1,,,,0.0,MS1_match,FNZLKVNUWIIPSJ-UHNVWZDZSA-N,"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1",O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O,C5H11O8P,pos_1_1proton1methanol,230.019153942,FNZLKVNUWIIPSJ,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7813,102,-1,,,,0.77955747,ISDB,UOLUQSRSSLEMQA-POFXHGHASA-N,"InChI=1S/C22H36O3/c1-4-24-18-19(2)9-5-10-22(14-25-18)16(19)8-11-21-12-15(6-7-17(21)22)20(3,23)13-21/h15-18,23H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20-,21+,22+/m1/s1",CCO[C@H]1OC[C@@]23CCC[C@]1(C)[C@H]2CC[C@@]12C[C@@H](CC[C@H]13)[C@](C)(O)C2,C22H36O3,,348.266445012,UOLUQSRSSLEMQA,Terpenoids,Diterpenoids,Norkaurane diterpenoids,Tripterygium wilfordii,300831.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Celastrales'],['Celastraceae'],['Unknown'],['Tripterygium'],['Tripterygium wilfordii'],4,0,7.118229866027832
7814,101,48,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,NYHBQMYGNKIUIF-UUOKFMHZSA-N,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,C10H13N5O5,pos_2MHCH3CN,283.091668516,NYHBQMYGNKIUIF,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7815,100,-1,,,,0.0,MS1_match,SOEDEYVDCDYMMH-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H",O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,C15H10O7,pos_1_1proton,302.04265266,SOEDEYVDCDYMMH,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7816,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Armoracia rusticana,309283.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Armoracia'],['Armoracia rusticana'],6,0,6.0
7817,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. gongylodes,181145.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7818,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica carinata,749459.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica carinata'],6,0,6.0
7819,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
7820,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
7821,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis acris,807843.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
7822,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,0,6.0
7823,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Berteroa incana,622451.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Berteroa'],['Berteroa incana'],6,0,6.0
7824,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia purpurea,736676.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia purpurea'],6,0,6.0
7825,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Schouwia thebaica,5762764.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Schouwia'],['Schouwia thebaica'],6,0,6.0
7826,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Carrichtera annua,382509.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Carrichtera'],['Carrichtera annua'],6,0,6.0
7827,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. alboglabra,833623.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7828,100,-1,,,,0.0,MS1_match,JKHRCGUTYDNCLE-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)",[O-]c1c(O)cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc1O,C15H10O7,pos_1_1proton,302.04265266,JKHRCGUTYDNCLE,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
7829,100,-1,,,,0.0,MS1_match,JKHRCGUTYDNCLE-UHFFFAOYSA-O,"InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1",Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1,C15H11O7+,pos_1_1proton,303.04992911209,JKHRCGUTYDNCLE,Shikimates and Phenylpropanoids,Flavonoids,Anthocyanidins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7830,100,-1,,,,0.0,MS1_match,VYAKIUWQLHRZGK-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H",O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12,C15H10O7,pos_1_1proton,302.04265266,VYAKIUWQLHRZGK,Shikimates and Phenylpropanoids,Flavonoids,Flavones,Alyssum lenense,957165.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Alyssum'],['Alyssum lenense'],6,0,6.0
7831,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. niger,468922.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7832,100,-1,,,,0.0,MS1_match,RNKSNQNKTRGJSZ-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-8-7-9(17)12(20)14(6-4-2-1-3-5-6)22-15(7)13(21)11(19)10(8)18/h1-5,16,18-21H",O=c1c(O)c(-c2ccccc2)oc2c(O)c(O)c(O)c(O)c12,C15H10O7,pos_1_1proton,302.04265266,RNKSNQNKTRGJSZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
7833,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7834,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis muralis,958794.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
7835,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
7836,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7837,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
7838,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Nasturtium officinale,556245.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Nasturtium'],['Nasturtium officinale'],6,0,6.0
7839,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. italica,209048.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7840,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7841,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7842,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Raphanus sativus var. sativus,5959.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7843,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7844,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7845,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. botrytis,833618.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7846,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. viridis,833638.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7847,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7848,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis simplex,893182.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
7849,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis viminea,869404.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
7850,100,-1,,,,0.0,MS1_match,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,C15H10O7,pos_1_1proton,302.04265266,REFJWTPEDVJJIY,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Diplotaxis tenuifolia,281545.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Unknown'],['Unknown'],6,0,6.0
7851,100,-1,,,,0.0,MS1_match,RNKSNQNKTRGJSZ-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-8-7-9(17)12(20)14(6-4-2-1-3-5-6)22-15(7)13(21)11(19)10(8)18/h1-5,16,18-21H",O=c1c(O)c(-c2ccccc2)oc2c(O)c(O)c(O)c(O)c12,C15H10O7,pos_1_1proton,302.04265266,RNKSNQNKTRGJSZ,Shikimates and Phenylpropanoids,Flavonoids,Flavonols,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7852,99,243,Fatty acids,Octadecanoids,Other Octadecanoids,0.0,MS1_match,ACHDMUPTZYZIGR-CUHSZNQNSA-N,"InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+",CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O,C18H28O3,pos_1_1sodium,292.203844756,ACHDMUPTZYZIGR,Fatty acids,Octadecanoids,Other Octadecanoids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
7853,98,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,XQZVZULJKVALRI-UHFFFAOYSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3",C[S+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1methanol,205.0595061,XQZVZULJKVALRI,,,,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
7854,98,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,XQZVZULJKVALRI-LBPRGKRZSA-N,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1",C[S@+]([O-])CCCCCCN=C=S,C8H15NOS2,pos_1_1proton1methanol,205.0595061,XQZVZULJKVALRI,,,,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
7855,98,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,ZNJFBWYDHIGLCU-HWKXXFMVSA-N,"InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O,C12H18O3,pos_2MFe,210.125594436,ZNJFBWYDHIGLCU,Fatty acids,Octadecanoids,Jasmonic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7856,98,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,ZNJFBWYDHIGLCU-HWKXXFMVSA-N,"InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O,C12H18O3,pos_2MFe,210.125594436,ZNJFBWYDHIGLCU,Fatty acids,Octadecanoids,Jasmonic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7857,98,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,ZNJFBWYDHIGLCU-HWKXXFMVSA-N,"InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1",CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O,C12H18O3,pos_2MFe,210.125594436,ZNJFBWYDHIGLCU,Fatty acids,Octadecanoids,Jasmonic acids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7858,98,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SUVMJBTUFCVSAD-UHFFFAOYSA-N,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3",C[S+]([O-])CCCCN=C=S,C6H11NOS2,pos_1_1proton1isopropanol,177.028205972,SUVMJBTUFCVSAD,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7859,98,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SUVMJBTUFCVSAD-JTQLQIEISA-N,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1",C[S@+]([O-])CCCCN=C=S,C6H11NOS2,pos_1_1proton1isopropanol,177.028205972,SUVMJBTUFCVSAD,,,,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7860,98,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SUVMJBTUFCVSAD-UHFFFAOYSA-N,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3",C[S+]([O-])CCCCN=C=S,C6H11NOS2,pos_1_1proton1isopropanol,177.028205972,SUVMJBTUFCVSAD,,,,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7861,98,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SUVMJBTUFCVSAD-UHFFFAOYSA-N,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3",C[S+]([O-])CCCCN=C=S,C6H11NOS2,pos_1_1proton1isopropanol,177.028205972,SUVMJBTUFCVSAD,,,,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,0,6.0
7862,98,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SUVMJBTUFCVSAD-UHFFFAOYSA-N,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3",C[S+]([O-])CCCCN=C=S,C6H11NOS2,pos_1_1proton1isopropanol,177.028205972,SUVMJBTUFCVSAD,,,,Brassica oleracea var. sabauda,526294.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7863,98,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SUVMJBTUFCVSAD-JTQLQIEISA-N,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1",C[S@+]([O-])CCCCN=C=S,C6H11NOS2,pos_1_1proton1isopropanol,177.028205972,SUVMJBTUFCVSAD,,,,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
7864,98,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,SUVMJBTUFCVSAD-JTQLQIEISA-N,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1",C[S@+]([O-])CCCCN=C=S,C6H11NOS2,pos_1_1proton1isopropanol,177.028205972,SUVMJBTUFCVSAD,,,,Lepidium draba,209750.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium draba'],6,0,6.0
7865,98,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,XSPNTRJDTKNMDO-UHFFFAOYSA-N,"InChI=1S/C7H13NOS/c1-10-7-5-3-2-4-6-8-9/h2-5,7H2,1H3",CSCCCCCC#[N+][O-],C7H13NOS,pos_1_1proton1dmso,159.071785036,XSPNTRJDTKNMDO,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7866,98,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,APPYODZCSQLIJT-JTQLQIEISA-N,"InChI=1S/C7H13NOS/c1-10(9)7-5-3-2-4-6-8/h2-5,7H2,1H3/t10-/m0/s1",C[S@+]([O-])CCCCCC#N,C7H13NOS,pos_1_1proton1dmso,159.071785036,APPYODZCSQLIJT,,,,Aurinia sinuata,3931803.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Alysseae'],['Aurinia'],['Aurinia sinuata'],6,0,6.0
7867,96,-1,,,,0.5242963,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.097185134887695
7868,96,-1,,,,0.5242963,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,8.097185134887695
7869,96,-1,,,,0.5242963,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,8.097185134887695
7870,95,-1,,,,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_2MHNH3,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
7871,95,-1,,,,0.0,MS1_match,SECPZKHBENQXJG-FPLPWBNLSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\CCCCCCCC(=O)O,C16H30O2,pos_2MHNH3,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
7872,95,-1,,,,0.0,MS1_match,SECPZKHBENQXJG-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)",CCCCCCC=CCCCCCCCC(=O)O,C16H30O2,pos_2MHNH3,254.2245802,SECPZKHBENQXJG,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7873,95,-1,,,,0.0,MS1_match,NJTVGRDDFBKQLU-UHFFFAOYSA-N,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h8-9H,2-7,10-15H2,1H3,(H,17,18)",CCCCCCCC=CCCCCCCC(=O)O,C16H30O2,pos_2MHNH3,254.2245802,NJTVGRDDFBKQLU,Fatty acids,Fatty Acids and Conjugates,Unsaturated fatty acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7874,95,-1,,,,0.0,MS1_match,WQEPLUUGTLDZJY-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",CCCCCCCCCCCCCCC(=O)O,C15H30O2,pos_2MHCH3CN,242.2245802,WQEPLUUGTLDZJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Capsella bursa-pastoris,833644.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Capsella'],['Capsella bursa-pastoris'],6,0,6.0
7875,95,-1,,,,0.0,MS1_match,WQEPLUUGTLDZJY-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",CCCCCCCCCCCCCCC(=O)O,C15H30O2,pos_2MHCH3CN,242.2245802,WQEPLUUGTLDZJY,Fatty acids,Fatty Acids and Conjugates,Branched fatty acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7876,95,-1,,,,0.0,MS1_match,ZAZKJZBWRNNLDS-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3",CCCCCCCCCCCCCC(=O)OC,C15H30O2,pos_2MHCH3CN,242.2245802,ZAZKJZBWRNNLDS,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7877,95,-1,,,,0.0,MS1_match,ZAZKJZBWRNNLDS-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3",CCCCCCCCCCCCCC(=O)OC,C15H30O2,pos_2MHCH3CN,242.2245802,ZAZKJZBWRNNLDS,Fatty acids,Fatty esters,Wax monoesters,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7878,95,-1,,,,0.0,MS1_match,ZAZKJZBWRNNLDS-UHFFFAOYSA-N,"InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3",CCCCCCCCCCCCCC(=O)OC,C15H30O2,pos_2MHCH3CN,242.2245802,ZAZKJZBWRNNLDS,Fatty acids,Fatty esters,Wax monoesters,Brassica juncea,309279.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica juncea'],6,0,6.0
7879,94,274,Fatty acids,Eicosanoids,Isoprostanes,0.0,MS1_match,IDKLJIUIJUVJNR-JSEKUSAISA-N,"InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O,C18H30O5,pos_1_1proton,326.20932406,IDKLJIUIJUVJNR,Fatty acids,Eicosanoids,Isoprostanes,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7880,91,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,YUDPTGPSBJVHCN-YJUJGKJLSA-N,"InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16?/m1/s1",Cc1cc(=O)oc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,C16H18O8,pos_1_1proton,338.100167536,YUDPTGPSBJVHCN,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7881,90,204,Fatty acids,Fatty amides,Primary amides,0.63826674,ISDB,AMLDBWWQKYLAHJ-UHFFFAOYSA-N,"InChI=1S/C17H35NO/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-18-17(3)19/h16H,4-15H2,1-3H3,(H,18,19)",CC(=O)NCCCCCCCCCCCCC(C)C,C17H35NO,,269.27186474,AMLDBWWQKYLAHJ,Fatty acids,Fatty amides,N-acyl amines,Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],1,2,4.553066968917847
7882,87,-1,,,,0.3120821,ISDB,UANZCTRZDQLPDX-PQZOIKATSA-N,"InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-",O=C(O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O,C18H30O4,,310.21440944,UANZCTRZDQLPDX,Fatty acids,Fatty Acids and Conjugates,Dicarboxylic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,7.248328447341919
7883,86,-1,,,,0.39104566,ISDB,BCNPTKKIVMTZFO-UHFFFAOYSA-N,"InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3",CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=O,C22H30O2,,326.2245802,BCNPTKKIVMTZFO,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Solanum lycopersicum,378964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Solaneae'],['Solanum'],['Solanum lycopersicum'],4,0,5.564182639122009
7884,86,-1,,,,0.39104566,ISDB,BCNPTKKIVMTZFO-BWEORVRESA-N,"InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9-,18-11+/t20-/m1/s1",CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=O)C(C)(C)C[C@H](O)C1,C22H30O2,,326.2245802,BCNPTKKIVMTZFO,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Capsicum annuum,473836.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Solanales'],['Solanaceae'],['Capsiceae'],['Capsicum'],['Capsicum annuum'],4,0,5.564182639122009
7885,85,-1,,,,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_2MFe,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7886,85,-1,,,,0.0,MS1_match,KQBVSIZPUWODNU-VRQSBXMXSA-N,"InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,KQBVSIZPUWODNU,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
7887,85,-1,,,,0.0,MS1_match,KQBVSIZPUWODNU-VRQSBXMXSA-N,"InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,KQBVSIZPUWODNU,Terpenoids,Steroids,Cardenolides,Erysimum,1037337.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Unknown'],6,0,6.0
7888,85,-1,,,,0.0,MS1_match,KQBVSIZPUWODNU-VRQSBXMXSA-N,"InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,KQBVSIZPUWODNU,Terpenoids,Steroids,Cardenolides,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0
7889,85,-1,,,,0.0,MS1_match,KQBVSIZPUWODNU-VRQSBXMXSA-N,"InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,KQBVSIZPUWODNU,Terpenoids,Steroids,Cardenolides,Erysimum crepidifolium,3933233.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum crepidifolium'],6,0,6.0
7890,85,-1,,,,0.0,MS1_match,KQBVSIZPUWODNU-VRQSBXMXSA-N,"InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,KQBVSIZPUWODNU,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,0,6.0
7891,85,-1,,,,0.0,MS1_match,KQBVSIZPUWODNU-VRQSBXMXSA-N,"InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,KQBVSIZPUWODNU,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,0,6.0
7892,85,-1,,,,0.0,MS1_match,KQBVSIZPUWODNU-VRQSBXMXSA-N,"InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,KQBVSIZPUWODNU,Terpenoids,Steroids,Cardenolides,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0
7893,85,-1,,,,0.0,MS1_match,KQBVSIZPUWODNU-VRQSBXMXSA-N,"InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,KQBVSIZPUWODNU,Terpenoids,Steroids,Cardenolides,Erysimum pulchellum,3933312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum pulchellum'],6,0,6.0
7894,85,-1,,,,0.0,MS1_match,KQBVSIZPUWODNU-ZJJDAITPSA-N,"InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30+,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,KQBVSIZPUWODNU,Terpenoids,Steroids,Cardenolides,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,0,6.0
7895,85,-1,,,,0.0,MS1_match,KQBVSIZPUWODNU-VRQSBXMXSA-N,"InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,KQBVSIZPUWODNU,Terpenoids,Steroids,Cardenolides,Erysimum leptophyllum,3933187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum leptophyllum'],6,0,6.0
7896,85,-1,,,,0.0,MS1_match,KQBVSIZPUWODNU-VRQSBXMXSA-N,"InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,KQBVSIZPUWODNU,Terpenoids,Steroids,Cardenolides,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,0,6.0
7897,85,-1,,,,0.0,MS1_match,YKGXWWGUIXUCTH-OKDYQEHCSA-N,"InChI=1S/C35H52O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,37,39-44H,3-10,12-15H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1",CC1O[C@H](O)CC(O)[C@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)[C@@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,YKGXWWGUIXUCTH,Terpenoids,Steroids,Cardenolides,Erysimum,1037337.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Unknown'],6,0,6.0
7898,85,-1,,,,0.0,MS1_match,YKGXWWGUIXUCTH-OKDYQEHCSA-N,"InChI=1S/C35H52O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,37,39-44H,3-10,12-15H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1",CC1O[C@H](O)CC(O)[C@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)[C@@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,YKGXWWGUIXUCTH,Terpenoids,Steroids,Cardenolides,Erysimum diffusum,3933213.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum diffusum'],6,0,6.0
7899,85,-1,,,,0.0,MS1_match,YKGXWWGUIXUCTH-OKDYQEHCSA-N,"InChI=1S/C35H52O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,37,39-44H,3-10,12-15H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1",CC1O[C@H](O)CC(O)[C@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)[C@@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,YKGXWWGUIXUCTH,Terpenoids,Steroids,Cardenolides,Erysimum crepidifolium,3933233.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum crepidifolium'],6,0,6.0
7900,85,-1,,,,0.0,MS1_match,YKGXWWGUIXUCTH-OKDYQEHCSA-N,"InChI=1S/C35H52O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,37,39-44H,3-10,12-15H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1",CC1O[C@H](O)CC(O)[C@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)[C@@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,YKGXWWGUIXUCTH,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,0,6.0
7901,85,-1,,,,0.0,MS1_match,YKGXWWGUIXUCTH-OKDYQEHCSA-N,"InChI=1S/C35H52O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,37,39-44H,3-10,12-15H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1",CC1O[C@H](O)CC(O)[C@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)[C@@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,YKGXWWGUIXUCTH,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,0,6.0
7902,85,-1,,,,0.0,MS1_match,YKGXWWGUIXUCTH-OKDYQEHCSA-N,"InChI=1S/C35H52O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,37,39-44H,3-10,12-15H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1",CC1O[C@H](O)CC(O)[C@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)[C@@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,YKGXWWGUIXUCTH,Terpenoids,Steroids,Cardenolides,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0
7903,85,-1,,,,0.0,MS1_match,YKGXWWGUIXUCTH-OKDYQEHCSA-N,"InChI=1S/C35H52O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,37,39-44H,3-10,12-15H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1",CC1O[C@H](O)CC(O)[C@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)[C@@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,YKGXWWGUIXUCTH,Terpenoids,Steroids,Cardenolides,Erysimum pulchellum,3933312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum pulchellum'],6,0,6.0
7904,85,-1,,,,0.0,MS1_match,YKGXWWGUIXUCTH-OKDYQEHCSA-N,"InChI=1S/C35H52O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,37,39-44H,3-10,12-15H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1",CC1O[C@H](O)CC(O)[C@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)[C@@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,YKGXWWGUIXUCTH,Terpenoids,Steroids,Cardenolides,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,0,6.0
7905,85,-1,,,,0.0,MS1_match,YKGXWWGUIXUCTH-OKDYQEHCSA-N,"InChI=1S/C35H52O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,37,39-44H,3-10,12-15H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1",CC1O[C@H](O)CC(O)[C@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)[C@@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,YKGXWWGUIXUCTH,Terpenoids,Steroids,Cardenolides,Erysimum leptophyllum,3933187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum leptophyllum'],6,0,6.0
7906,85,-1,,,,0.0,MS1_match,YKGXWWGUIXUCTH-OKDYQEHCSA-N,"InChI=1S/C35H52O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,37,39-44H,3-10,12-15H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1",CC1O[C@H](O)CC(O)[C@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)[C@@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,YKGXWWGUIXUCTH,Terpenoids,Steroids,Cardenolides,Erysimum marshallii,3933276.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum marshallii'],6,0,6.0
7907,85,-1,,,,0.0,MS1_match,YKGXWWGUIXUCTH-OKDYQEHCSA-N,"InChI=1S/C35H52O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,37,39-44H,3-10,12-15H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1",CC1O[C@H](O)CC(O)[C@H]1OCC1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)[C@@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,YKGXWWGUIXUCTH,Terpenoids,Steroids,Cardenolides,Draba nemorosa,918850.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Arabideae'],['Draba'],['Draba nemorosa'],6,0,6.0
7908,85,-1,,,,0.0,MS1_match,ZLSPFPMOZWBGKH-UHFFFAOYSA-O,"InChI=1S/C15H21NO5/c1-16(2,3)10-15(19)21-14(18)8-6-11-5-7-12(17)13(9-11)20-4/h5-9,15,19H,10H2,1-4H3/p+1",COc1cc(C=CC(=O)OC(O)C[N+](C)(C)C)ccc1O,C15H22NO5+,pos_1_1sodium1acetonitrile,296.14924922409,ZLSPFPMOZWBGKH,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7909,85,-1,,,,0.0,MS1_match,ZQOOYCZQENFIMC-STQMWFEESA-N,"InChI=1S/C15H18N4O4/c16-12(5-9-1-3-11(20)4-2-9)14(21)19-13(15(22)23)6-10-7-17-8-18-10/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)/t12-,13-/m0/s1",N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,C15H18N4O4,pos_1_1proton1acetonitrile,318.132805056,ZQOOYCZQENFIMC,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7910,85,-1,,,,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_2MFe,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
7911,85,-1,,,,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_2MFe,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7912,85,-1,,,,0.0,MS1_match,UJFQJDAESQJXTG-UFUZVNNQSA-N,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O4,pos_2MFe,332.19875937599994,UJFQJDAESQJXTG,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
7913,85,-1,,,,0.0,MS1_match,MHYLKEFVKYIVGV-RZIQYQQBSA-N,"InChI=1S/C35H52O14/c1-16-27(40)28(41)29(42)31(47-16)49-30-17(2)46-25(11-22(30)37)48-19-4-8-33(15-36)20-5-7-32(3)26(18-10-24(39)45-14-18)23(38)13-35(32,44)21(20)6-9-34(33,43)12-19/h10,15-17,19-23,25-31,37-38,40-44H,4-9,11-14H2,1-3H3/t16-,17+,19-,20-,21+,22-,23-,25-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35-/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@@H]2C)[C@H](O)[C@H](O)[C@H]1O,C35H52O14,pos_2_1proton1sodium,696.335706344,MHYLKEFVKYIVGV,Terpenoids,Steroids,Cardenolides,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,0,6.0
7914,85,-1,,,,0.0,MS1_match,CURMLGWGJTZFEZ-QYDPHHIQSA-N,"InChI=1S/C35H52O14/c1-16-26(38)27(39)28(40)30(47-16)49-29-17(2)46-25(13-23(29)36)48-19-4-10-34(31(41)42)21-5-8-32(3)20(18-12-24(37)45-15-18)7-11-35(32,44)22(21)6-9-33(34,43)14-19/h12,16-17,19-23,25-30,36,38-40,43-44H,4-11,13-15H2,1-3H3,(H,41,42)/t16-,17+,19-,20+,21-,22+,23-,25-,26-,27+,28+,29+,30-,32+,33-,34+,35-/m0/s1",C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C(=O)O)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@@H]2C)[C@H](O)[C@H](O)[C@H]1O,C35H52O14,pos_2_1proton1sodium,696.3357063440002,CURMLGWGJTZFEZ,Terpenoids,Steroids,Cardenolides,Erysimum cheiranthoides,36287.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiranthoides'],6,0,6.0
7915,83,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7916,83,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7917,83,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-KQYNXXCUSA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7918,83,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,OIRDTQYFTABQOQ-SXVXDFOESA-N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10+/m0/s1",Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,C10H13N5O4,pos_1_1proton,267.096753896,OIRDTQYFTABQOQ,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7919,83,35,Fatty acids,Small peptides,Glycerophosphocholines,0.0,MS1_match,RDZNZFGKEVDNPK-UHFFFAOYSA-N,"InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)",CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O,C8H10N4O4,pos_1_1proton1acetonitrile,226.0702048,RDZNZFGKEVDNPK,Alkaloids,Anthranilic acid alkaloids,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7920,82,-1,,,,0.0,MS1_match,NYHBQMYGNKIUIF-UUOKFMHZSA-N,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,C10H13N5O5,pos_1_1proton,283.091668516,NYHBQMYGNKIUIF,Carbohydrates,Nucleosides,Purine nucleos(t)ides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7921,82,-1,,,,0.0,MS1_match,CKHWVIWXGBOEMP-SSDOTTSWSA-N,"InChI=1S/C7H13NO3S2/c1-13(10,11)5-3-7(9)2-4-8-6-12/h7,9H,2-5H2,1H3/t7-/m1/s1",CS(=O)(=O)CC[C@H](O)CCN=C=S,C7H13NO3S2,pos_1_1proton1isopropanol,223.033685276,CKHWVIWXGBOEMP,,,,Erysimum rhaeticum,425464.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum rhaeticum'],6,0,6.0
7922,82,-1,,,,0.0,MS1_match,CKHWVIWXGBOEMP-SSDOTTSWSA-N,"InChI=1S/C7H13NO3S2/c1-13(10,11)5-3-7(9)2-4-8-6-12/h7,9H,2-5H2,1H3/t7-/m1/s1",CS(=O)(=O)CC[C@H](O)CCN=C=S,C7H13NO3S2,pos_1_1proton1isopropanol,223.033685276,CKHWVIWXGBOEMP,,,,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0
7923,82,-1,,,,0.0,MS1_match,CKHWVIWXGBOEMP-UHFFFAOYSA-N,"InChI=1S/C7H13NO3S2/c1-13(10,11)5-3-7(9)2-4-8-6-12/h7,9H,2-5H2,1H3",CS(=O)(=O)CCC(O)CCN=C=S,C7H13NO3S2,pos_1_1proton1isopropanol,223.033685276,CKHWVIWXGBOEMP,,,,Erysimum odoratum,3933274.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum odoratum'],6,0,6.0
7924,78,682,Fatty acids,Fatty Acids and Conjugates,Other Octadecanoids,0.0,MS1_match,ITTPZDMHCNGAGQ-IRXDYDNUSA-N,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17-/m0/s1",O=C(O)CCCCCCC[C@@H]1O[C@H]1CCCCCCCCO,C18H34O4,pos_1_1sodium,314.24570956799994,ITTPZDMHCNGAGQ,Fatty acids,Octadecanoids,Other Octadecanoids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7925,77,-1,,,,0.3453426,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper nigrum,472526.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper nigrum'],4,0,5.381370425224304
7926,77,-1,,,,0.3453426,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper longum,97780.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper longum'],4,0,5.381370425224304
7927,77,-1,,,,0.3453426,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper retrofractum,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],4,0,5.381370425224304
7928,77,-1,,,,0.3453426,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper chaba,505281.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper retrofractum'],4,0,5.381370425224304
7929,77,-1,,,,0.3453426,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper guineense,233005.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper guineense'],4,0,5.381370425224304
7930,77,-1,,,,0.3453426,ISDB,QQCGKIZHTJLRNN-UHFFFAOYSA-N,"InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C,C22H41NO,,335.318814932,QQCGKIZHTJLRNN,Fatty acids,Fatty amides,N-acyl amines,Piper sarmentosum,183522.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Piperales'],['Piperaceae'],['Unknown'],['Piper'],['Piper sarmentosum'],4,0,5.381370425224304
7931,75,409,Alkaloids,Ornithine alkaloids,Polyamines,0.74125165,ISDB,ATHGHQPFGPMSJY-UHFFFAOYSA-N,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",NCCCCNCCCN,C7H19N3,,145.15789760799998,ATHGHQPFGPMSJY,Alkaloids,Ornithine alkaloids,Polyamines,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,10.465006589889526
7932,74,-1,,,,0.0,MS1_match,DMQNLOWHFHPWEA-AATRIKPKSA-N,"InChI=1S/C13H16O5/c1-4-18-12(14)6-5-9-7-10(16-2)13(15)11(8-9)17-3/h5-8,15H,4H2,1-3H3/b6-5+",CCOC(=O)/C=C/c1cc(OC)c(O)c(OC)c1,C13H16O5,pos_1_1proton2acetonitrile,252.099773612,DMQNLOWHFHPWEA,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0
7933,74,-1,,,,0.0,MS1_match,PSCJOZBUTKHXBV-IONNQARKSA-N,"InChI=1S/C13H16O5/c1-7-9(6-12(14)18-7)8-4-10(16-2)13(15)11(5-8)17-3/h4-5,7,9,15H,6H2,1-3H3/t7-,9+/m0/s1",COc1cc([C@@H]2CC(=O)O[C@H]2C)cc(OC)c1O,C13H16O5,pos_1_1proton2acetonitrile,252.099773612,PSCJOZBUTKHXBV,,,,Descurainia sophia,67981.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Descurainieae'],['Descurainia'],['Descurainia sophia'],6,0,6.0
7934,72,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,LRLNKLFTNOIZNI-LYXBDTNHSA-N,"InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1",O=C(O)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O,C12H14O8,pos_1_1proton1acetonitrile,286.068867408,LRLNKLFTNOIZNI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,6.5
7935,72,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton1ammonium,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,1,6.5
7936,72,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,NZLXTWAEDURRNL-HWKANZROSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+",COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton1ammonium,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,1,6.5
7937,72,98,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,NZLXTWAEDURRNL-TZNOJPMFSA-N,"InChI=1S/C14H14O8/c1-21-10-6-8(2-4-9(10)15)3-5-13(18)22-11(14(19)20)7-12(16)17/h2-6,11,15H,7H2,1H3,(H,16,17)(H,19,20)/b5-3+/t11-/m0/s1",COc1cc(/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)ccc1O,C14H14O8,pos_1_1proton1ammonium,310.068867408,NZLXTWAEDURRNL,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,1,6.5
7938,71,413,Polyketides,Coumarins,Simple coumarins,0.0,MS1_match,DLVYTANECMRFGX-UHFFFAOYSA-N,"InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3",CC1=C(O)C(=O)CO1,C5H6O3,pos_2MH,114.031694052,DLVYTANECMRFGX,Polyketides,,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,1,6.5
7939,70,19,Fatty acids,Sphingolipids,Sphingoid bases,0.29851797,ISDB,NSOPGAYUGBZWHL-YTWBPVBXSA-N,"InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C39H64O5,,612.475375148,NSOPGAYUGBZWHL,Fatty acids,Glycerolipids,Triacylglycerols,Glycine max,681762.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Phaseoleae'],['Glycine'],['Glycine max'],4,1,5.694071888923645
7940,70,19,Fatty acids,Sphingolipids,Sphingoid bases,0.29851797,ISDB,NSOPGAYUGBZWHL-UHFFFAOYSA-N,"InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3",CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCC=CCC=CCC,C39H64O5,,612.475375148,NSOPGAYUGBZWHL,Fatty acids,Glycerolipids,Triacylglycerols,Halimodendron halodendron,761641.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Fabales'],['Fabaceae'],['Caraganeae'],['Halimodendron'],['Halimodendron halodendron'],4,1,5.694071888923645
7941,70,19,Fatty acids,Sphingolipids,Sphingoid bases,0.29851797,ISDB,NSOPGAYUGBZWHL-UHFFFAOYSA-N,"InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3",CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCC=CCC=CCC,C39H64O5,,612.475375148,NSOPGAYUGBZWHL,Fatty acids,Glycerolipids,Triacylglycerols,Angelica sinensis,182228.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Selineae'],['Angelica'],['Angelica sinensis'],4,1,5.694071888923645
7942,68,268,Alkaloids,Peptide alkaloids,Simple amide alkaloids,0.52052325,ISDB,SQTPXUBCYVVRHH-FHYDJSHKSA-N,"InChI=1S/C14H25NO/c1-4-5-6-7-8-12(2)11-13(3)9-10-14(15)16/h9-12H,4-8H2,1-3H3,(H2,15,16)/b10-9+,13-11+/t12-/m1/s1",CCCCCC[C@@H](C)/C=C(C)/C=C/C(N)=O,C14H25NO,,223.19361442,SQTPXUBCYVVRHH,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Halichondria japonica,119451.0,['Eukaryota'],['Metazoa'],['Porifera'],['Demospongiae'],['Suberitida'],['Halichondriidae'],['Unknown'],['Halichondria'],['Halichondria japonica'],2,3,5.582093000411987
7943,67,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,FRIWJYNKZPJVRL-UHFFFAOYSA-N,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)",CC(O)C(O)CC(=O)C(=O)O,C6H10O5,pos_2MHNH3,162.05282342,FRIWJYNKZPJVRL,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7944,67,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,TWNIBLMWSKIRAT-VFUOTHLCSA-N,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O,C6H10O5,pos_2MHNH3,162.05282342,TWNIBLMWSKIRAT,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7945,67,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,PYMYPHUHKUWMLA-UOWFLXDJSA-N,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1",O=C[C@@H](O)[C@@H](O)[C@H](O)CO,C5H10O5,pos_2MHCH3CN,150.05282342,PYMYPHUHKUWMLA,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7946,67,24,Shikimates and Phenylpropanoids,Saccharides,Monosaccharides,0.0,MS1_match,SRBFZHDQGSBBOR-SQOUGZDYSA-N,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m1/s1",O[C@H]1[C@H](O)[C@H](O)OC[C@H]1O,C5H10O5,pos_2MHCH3CN,150.05282342,SRBFZHDQGSBBOR,Carbohydrates,Saccharides,Monosaccharides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7947,64,250,,,,0.40536746,ISDB,QSFROPSPQWQTKU-UHFFFAOYSA-N,"InChI=1S/C11H21NO2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2",C=CCCCCCCCCC[N+](=O)[O-],C11H21NO2,,199.157228912,QSFROPSPQWQTKU,,,,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,0,2.6214698553085327
7948,62,299,Fatty acids,Fatty acyls,Fatty aldehydes,0.4641344,ISDB,LMOQUNFVROTNBM-UHFFFAOYSA-N,"InChI=1S/C18H22O6/c1-3-4-12-23-14(19)10-11-18(22-2)15(16(20)17(21)24-18)13-8-6-5-7-9-13/h5-9,20H,3-4,10-12H2,1-2H3",CCCCOC(=O)CCC1(OC)OC(=O)C(O)=C1c1ccccc1,C18H22O6,,334.141638424,LMOQUNFVROTNBM,Shikimates and Phenylpropanoids,,,Talaromyces rugulosus,205812.0,['Eukaryota'],['Fungi'],['Ascomycota'],['Eurotiomycetes'],['Eurotiales'],['Trichocomaceae'],['Unknown'],['Talaromyces'],['Talaromyces rugulosus'],1,0,2.8565375804901123
7949,59,-1,,,,0.5879202,ISDB,QUEOJKXOXRGXOG-IRXDYDNUSA-N,"InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/t16-,17-/m0/s1",CCCCCC[C@H](O)[C@@H](O)C=CC=CCCCCCC(=O)O,C18H32O4,,312.230059504,QUEOJKXOXRGXOG,Fatty acids,Eicosanoids,Hydroxy-hydroperoxyeicosatrienoic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,8.351680755615234
7950,56,575,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7951,56,575,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,0.0,MS1_match,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,O=c1ccc2ccccc2o1,C9H6O2,pos_1_1proton,146.036779432,ZYGHJZDHTFUPRJ,Shikimates and Phenylpropanoids,Coumarins,Simple coumarins,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,3,7.5
7952,55,-1,,,,0.20481376,ISDB,QFDYIDGUKXRPKH-VSLGLSMXSA-N,"InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,42H,6-7,9,11-13,18-19,24-41H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,C44H78NO8P,,779.546505086,QFDYIDGUKXRPKH,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,0,4.81925505399704
7953,55,-1,,,,0.20481376,ISDB,QFDYIDGUKXRPKH-VSLGLSMXSA-N,"InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,42H,6-7,9,11-13,18-19,24-41H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,C44H78NO8P,,779.546505086,QFDYIDGUKXRPKH,Fatty acids,Glycerophospholipids,Glycerophosphocholines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,0,4.81925505399704
7954,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
7955,54,-1,,,,0.0,MS1_match,CZEMYYICWZPENF-UHFFFAOYSA-N,"InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)",C=C1CC23CC1(O)CCC2C1(C)CCCC(C)(C(=O)O)C1C3C(=O)O,C20H28O5,pos_2MFe,348.193673996,CZEMYYICWZPENF,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7956,54,-1,,,,0.0,MS1_match,CZEMYYICWZPENF-VOLTXKGXSA-N,"InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O5,pos_2MFe,348.1936739959999,CZEMYYICWZPENF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7957,54,-1,,,,0.0,MS1_match,CZEMYYICWZPENF-VOLTXKGXSA-N,"InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O5,pos_2MFe,348.1936739959999,CZEMYYICWZPENF,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
7958,54,-1,,,,0.0,MS1_match,CZEMYYICWZPENF-UHFFFAOYSA-N,"InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)",C=C1CC23CC1(O)CCC2C1(C)CCCC(C)(C(=O)O)C1C3C(=O)O,C20H28O5,pos_2MFe,348.193673996,CZEMYYICWZPENF,Terpenoids,Diterpenoids,Gibberellins,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
7959,54,-1,,,,0.0,MS1_match,CZEMYYICWZPENF-VOLTXKGXSA-N,"InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O5,pos_2MFe,348.1936739959999,CZEMYYICWZPENF,Terpenoids,Diterpenoids,Gibberellins,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7960,54,-1,,,,0.0,MS1_match,RVQCZHZIMZMGAD-MDZZOIHRSA-N,"InChI=1S/C20H28O5/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O5,pos_2MFe,348.193673996,RVQCZHZIMZMGAD,Terpenoids,Diterpenoids,Gibberellins,Raphanus raphanistrum,376999.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus raphanistrum'],6,0,6.0
7961,54,-1,,,,0.0,MS1_match,RVQCZHZIMZMGAD-MDZZOIHRSA-N,"InChI=1S/C20H28O5/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,15+,18+,19-,20+/m1/s1",C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O5,pos_2MFe,348.193673996,RVQCZHZIMZMGAD,Terpenoids,Diterpenoids,Gibberellins,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7962,54,-1,,,,0.0,MS1_match,RVQCZHZIMZMGAD-MVTVPBHXSA-N,"InChI=1S/C20H28O5/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,15+,18-,19-,20-/m1/s1",C=C1C[C@@]23C[C@H]1[C@H](O)C[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O5,pos_2MFe,348.193673996,RVQCZHZIMZMGAD,Terpenoids,Diterpenoids,Gibberellins,Matthiola incana,359068.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anchonieae'],['Matthiola'],['Matthiola incana'],6,0,6.0
7963,54,-1,,,,0.0,MS1_match,NUZMLNQKLRRREC-SSZWKKLZSA-N,"InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1",COc1cc(C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C16H22O9,pos_1_1proton1ammonium,358.1263822839999,NUZMLNQKLRRREC,Polyketides,,,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7964,54,-1,,,,0.0,MS1_match,WGSQZAKTMBFXLJ-BLJJELEKSA-N,"InChI=1S/C14H18O9/c1-23-9-4-6(2-3-7(9)16)10(18)12(20)14(22)13(21)11(19)8(17)5-15/h2-4,8,11,13-17,19,21-22H,5H2,1H3/t8-,11-,13+,14+/m1/s1",COc1cc(C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,WGSQZAKTMBFXLJ,Shikimates and Phenylpropanoids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
7965,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ethylamine,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
7966,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7967,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
7968,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Sinapis alba,359058.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Sinapis'],['Sinapis alba'],6,0,6.0
7969,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-YGEZULPYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1",COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C14H18O9,pos_1_1proton1ethylamine,330.09508215599993,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
7970,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
7971,54,-1,,,,0.0,MS1_match,JYFOSWJYZIVJPO-UHFFFAOYSA-N,"InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)",COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,C14H18O9,pos_1_1proton1ethylamine,330.095082156,JYFOSWJYZIVJPO,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
7972,54,-1,,,,0.0,MS1_match,CZEMYYICWZPENF-VOLTXKGXSA-N,"InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1",C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,C20H28O5,pos_2MFe,348.1936739959999,CZEMYYICWZPENF,Terpenoids,Diterpenoids,Gibberellins,Thlaspi arvense,652329.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Thlaspideae'],['Thlaspi'],['Thlaspi arvense'],6,0,6.0
7973,54,-1,,,,0.0,MS1_match,XPFIWTDYADXSKF-IDZWIBGJSA-N,"InChI=1S/C35H52O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,14-15,17-21,23-31,36,38,40-46H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C35H52O16,pos_2_1proton1sodium,728.325535584,XPFIWTDYADXSKF,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,0,6.0
7974,53,-1,,,,0.0,MS1_match,NPFVOOAXDOBMCE-PLNGDYQASA-N,"InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-",CC/C=C\CCOC(C)=O,C8H14O2,pos_1_1proton,142.099379688,NPFVOOAXDOBMCE,Fatty acids,Fatty esters,Wax monoesters,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7975,51,850,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,0.0,MS1_match,ZRLAOEYZSKXGSL-RZRNQMRLSA-N,"InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC,C43H70O10,pos_1_1sodium,746.49689844,ZRLAOEYZSKXGSL,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
7976,50,-1,,,,0.0,MS1_match,HUXSMOZWPXDRTN-SDHKEVEOSA-N,"InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/t18-,22-,32+/m0/s1",C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C,C36H38N4O5,pos_1_1sodium,606.284220316,HUXSMOZWPXDRTN,Alkaloids,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7977,47,-1,,,,0.0,MS1_match,VFTRKSBEFQDZKX-UHFFFAOYSA-N,"InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2",c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1,C17H14N2,pos_1_1proton,246.115698448,VFTRKSBEFQDZKX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica oleracea,833642.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica oleracea'],6,0,6.0
7978,47,-1,,,,0.0,MS1_match,VFTRKSBEFQDZKX-UHFFFAOYSA-N,"InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2",c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1,C17H14N2,pos_1_1proton,246.115698448,VFTRKSBEFQDZKX,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Brassica,309288.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Unknown'],6,0,6.0
7979,41,-1,,,,0.0,MS1_match,BXHZZABZKYYAKX-LJAGATEPSA-N,"InChI=1S/C27H34O11/c1-35-20-10-13(3-6-18(20)30)9-16-15(5-7-17(16)29)23(31)14-4-8-19(21(11-14)36-2)37-27-26(34)25(33)24(32)22(12-28)38-27/h3-4,6,8,10-11,15-16,22-28,30-34H,5,7,9,12H2,1-2H3/t15-,16+,22+,23-,24+,25-,26+,27+/m0/s1",COc1cc(C[C@H]2C(=O)CC[C@@H]2[C@@H](O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,C27H34O11,pos_2_1magnesium,534.210111908,BXHZZABZKYYAKX,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema salsugineum,711300.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema salsugineum'],6,0,6.0
7980,40,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6673973,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea alba,1066131.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea alba'],1,3,5.169589281082153
7981,40,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6673973,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea deusta,720460.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea deusta'],1,3,5.169589281082153
7982,40,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6673973,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Psephellus dealbatus,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,3,5.169589281082153
7983,40,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6673973,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea montana,539760.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea montana'],1,3,5.169589281082153
7984,40,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6673973,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea dealbata,18511.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea dealbata'],1,3,5.169589281082153
7985,40,162,Fatty acids,Fatty acyls,Fatty aldehydes,0.6673973,ISDB,RETRRXAPSLSKSS-BYFNFPHLSA-N,"InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,18H,2,11-17H2,1H3/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC=O,C18H28O,,260.214015516,RETRRXAPSLSKSS,Fatty acids,Fatty acyls,Fatty aldehydes,Centaurea cineraria,887129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Cardueae'],['Centaurea'],['Centaurea cineraria'],1,3,5.169589281082153
7986,38,-1,,,,0.0,MS1_match,VOXZDWNPVJITMN-WKUFJEKOSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O,C18H24O2,pos_2MMg,272.177630008,VOXZDWNPVJITMN,Terpenoids,Steroids,Estrane steroids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7987,37,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7988,37,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7989,37,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
7990,37,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,DSNCQKUYZOSARM-QVLXMGEUSA-N,"InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",O=C(/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C15H18O8,pos_1_1proton1ammonium,326.1001675359999,DSNCQKUYZOSARM,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7991,37,55,Amino acids and Peptides,Small peptides,Dipeptides,0.0,MS1_match,LWEHRPZXRYZMDC-UJPOAAIJSA-N,"InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1",COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O8,pos_1_1proton1acetonitrile,302.100167536,LWEHRPZXRYZMDC,Shikimates and Phenylpropanoids,,,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
7992,35,-1,,,,0.0,MS1_match,RCNSAJSGRJSBKK-UHFFFAOYSA-N,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)",C=CC1=C(C)C(C=c2[nH]c(=Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O,C33H34N4O6,pos_2_1proton1sodium,582.247834808,RCNSAJSGRJSBKK,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
7993,35,-1,,,,0.0,MS1_match,AZOXLPPOBHVORY-DKHHQGSCSA-N,"InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19-,21-,22+,23-,24-,25+,26-,27+,28+,29+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,C29H42O11,pos_2_1proton1potassium,566.272712164,AZOXLPPOBHVORY,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,0,6.0
7994,35,-1,,,,0.0,MS1_match,AZOXLPPOBHVORY-DKHHQGSCSA-N,"InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19-,21-,22+,23-,24-,25+,26-,27+,28+,29+/m1/s1",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,C29H42O11,pos_2_1proton1potassium,566.272712164,AZOXLPPOBHVORY,Terpenoids,Steroids,Cardenolides,Erysimum contractum,3933129.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum contractum'],6,0,6.0
7995,35,-1,,,,0.0,MS1_match,UWXGONCJXIMJRE-BETXHDQMSA-N,"InChI=1S/C29H42O11/c1-26-6-3-18-19(29(26,37)9-5-17(26)15-10-21(32)38-13-15)4-8-28(36)11-16(2-7-27(18,28)14-31)39-25-24(35)23(34)22(33)20(12-30)40-25/h10,14,16-20,22-25,30,33-37H,2-9,11-13H2,1H3/t16-,17+,18-,19+,20+,22+,23-,24+,25+,26+,27-,28-,29-/m0/s1",C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,C29H42O11,pos_2_1proton1potassium,566.272712164,UWXGONCJXIMJRE,Terpenoids,Steroids,Cardenolides,Erysimum pulchellum,3933312.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum pulchellum'],6,0,6.0
7996,33,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.2393979,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Vitis vinifera,756728.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Vitales'],['Vitaceae'],['Viteae'],['Vitis'],['Vitis vinifera'],4,3,6.4575915932655334
7997,33,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.2393979,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Drosophila melanogaster,505714.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Diptera'],['Drosophilidae'],['Drosophilini'],['Drosophila'],['Drosophila melanogaster'],4,3,6.4575915932655334
7998,33,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.2393979,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Aphis gossypii,1026471.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hemiptera'],['Aphididae'],['Aphidini'],['Aphis'],['Aphis gossypii'],4,3,6.4575915932655334
7999,33,225,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,0.2393979,ISDB,GKAFCSRKMWFPSJ-RJXNKANHSA-N,"InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN,C41H76NO8P,,741.530855022,GKAFCSRKMWFPSJ,Fatty acids,Glycerophospholipids,Glycerophosphoethanolamines,Lysiphlebia japonica,697724.0,['Eukaryota'],['Metazoa'],['Arthropoda'],['Insecta'],['Hymenoptera'],['Braconidae'],['Unknown'],['Lysiphlebia'],['Lysiphlebia japonica'],4,3,6.4575915932655334
8000,32,-1,,,,0.0,MS1_match,NGFMICBWJRZIBI-UJPOAAIJSA-N,"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1",OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C13H18O7,pos_1_1proton2acetonitrile,286.105252916,NGFMICBWJRZIBI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
8001,32,-1,,,,0.0,MS1_match,OQZPHKHJQADXAS-CKMVWSRUSA-N,"InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1",O=C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12,C15H17NO7,pos_1_1proton1ethylamine,323.100501884,OQZPHKHJQADXAS,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
8002,32,-1,,,,0.0,MS1_match,HZPHLEDGOKBFMS-ZJQWXRCCSA-N,"InChI=1S/C35H54O15/c1-15-29(50-31-27(42)25(40)24(39)21(13-36)49-31)26(41)28(43)30(47-15)48-17-4-7-32(2)23-19(5-8-34(32,44)11-17)35(45)9-6-18(16-10-22(38)46-14-16)33(35,3)12-20(23)37/h10,15,17-21,23-31,36-37,39-45H,4-9,11-14H2,1-3H3/t15-,17+,18-,19+,20-,21+,23-,24+,25-,26-,27+,28+,29-,30-,31-,32-,33-,34+,35+/m1/s1",C[C@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,C35H54O15,pos_2_1magnesium,714.346271028,HZPHLEDGOKBFMS,Terpenoids,Steroids,Cardenolides,Erysimum cuspidatum,540616.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cuspidatum'],6,0,6.0
8003,32,-1,,,,0.0,MS1_match,HGQGNDFESRGFEZ-YTSXIKRZSA-N,"InChI=1S/C35H54O15/c1-15-24(39)25(40)27(42)30(47-15)50-29-21(13-36)49-31(28(43)26(29)41)48-17-4-7-32(2)23-19(5-8-34(32,44)11-17)35(45)9-6-18(16-10-22(38)46-14-16)33(35,3)12-20(23)37/h10,15,17-21,23-31,36-37,39-45H,4-9,11-14H2,1-3H3/t15-,17+,18-,19-,20-,21-,23-,24-,25+,26-,27-,28-,29-,30+,31-,32-,33-,34+,35+/m1/s1",C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5[C@H](O)C[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,C35H54O15,pos_2_1magnesium,714.346271028,HGQGNDFESRGFEZ,Terpenoids,Steroids,Cardenolides,Erysimum cheiri,3933296.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Erysimeae'],['Erysimum'],['Erysimum cheiri'],6,0,6.0
8004,32,-1,,,,0.0,MS1_match,PVXWBKJKWJZGQJ-DZQJYWQESA-N,"InChI=1S/C16H20N2O6/c19-8-11-13(20)14(21)15(22)16(24-11)23-10-3-1-9(2-4-10)7-12-17-5-6-18-12/h1-6,11,13-16,19-22H,7-8H2,(H,17,18)/t11-,13+,14+,15-,16-/m1/s1",OC[C@H]1O[C@@H](Oc2ccc(Cc3ncc[nH]3)cc2)[C@H](O)[C@@H](O)[C@H]1O,C16H20N2O6,pos_1_1proton1methanol,336.13213636,PVXWBKJKWJZGQJ,Alkaloids,,,Lepidium sativum,925289.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium sativum'],6,0,6.0
8005,31,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
8006,31,-1,,,,0.0,MS1_match,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccc(C(=O)O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ZEYHEAKUIGZSGI,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
8007,31,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
8008,31,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Hesperis matronalis,281533.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Hesperideae'],['Hesperis'],['Hesperis matronalis'],6,0,6.0
8009,31,-1,,,,0.0,MS1_match,OSWPMRLSEDHDFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)c1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,OSWPMRLSEDHDFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
8010,31,-1,,,,0.0,MS1_match,CCVYRRGZDBSHFU-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,CCVYRRGZDBSHFU,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
8011,31,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
8012,31,-1,,,,0.0,MS1_match,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",O=C(O)Cc1ccc(O)cc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,XQXPVVBIMDBYFF,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
8013,31,-1,,,,0.0,MS1_match,ILUJQPXNXACGAN-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",COc1ccccc1C(=O)O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,ILUJQPXNXACGAN,Shikimates and Phenylpropanoids,Phenolic acids (C6-C1),Simple phenolic acids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,0,6.0
8014,31,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
8015,31,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
8016,31,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
8017,31,-1,,,,0.0,MS1_match,MWOOGOJBHIARFG-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COc1cc(C=O)ccc1O,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,MWOOGOJBHIARFG,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Isatis quadrialata,490446.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis quadrialata'],6,0,6.0
8018,31,-1,,,,0.0,MS1_match,IWYDHOAUDWTVEP-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",O=C(O)C(O)c1ccccc1,C8H8O3,pos_1_1sodium1acetonitrile,152.047344116,IWYDHOAUDWTVEP,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
8019,31,-1,,,,0.0,MS1_match,XTKVNQKOTKPCKM-UHFFFAOYSA-N,"InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)",COC(=O)CNC(=O)c1ccccc1,C10H11NO3,pos_1_1sodium,193.073893212,XTKVNQKOTKPCKM,Alkaloids,Peptide alkaloids,Simple amide alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
8020,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-UHFFFAOYSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3",Cc1occc(=O)c1OC1OC(CO)C(O)C(O)C1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Gamblea innovans,709202.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Araliaceae'],['Unknown'],['Gamblea'],['Gamblea innovans'],4,0,7.601238250732422
8021,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Panax ginseng,524063.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Araliaceae'],['Unknown'],['Panax'],['Panax ginseng'],4,0,7.601238250732422
8022,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Chaerophyllum hirsutum,815187.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Scandiceae'],['Chaerophyllum'],['Chaerophyllum hirsutum'],4,0,7.601238250732422
8023,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Petrorhagia nanteuilii,5143926.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Caryophyllaceae'],['Caryophylleae'],['Petrorhagia'],['Petrorhagia nanteuilii'],4,0,7.601238250732422
8024,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Helichrysum italicum,54015.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Gnaphalieae'],['Helichrysum'],['Helichrysum italicum'],4,0,7.601238250732422
8025,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Prangos tschimganica,3888519.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Prangos'],['Prangos tschimganica'],4,0,7.601238250732422
8026,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Petrorhagia prolifera,312857.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Caryophyllales'],['Caryophyllaceae'],['Caryophylleae'],['Petrorhagia'],['Petrorhagia prolifera'],4,0,7.601238250732422
8027,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Inulanthera nuda,7596867.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Asterales'],['Asteraceae'],['Anthemideae'],['Inulanthera'],['Inulanthera nuda'],4,0,7.601238250732422
8028,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Turnera diffusa,92073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Malpighiales'],['Passifloraceae'],['Unknown'],['Turnera'],['Turnera diffusa'],4,0,7.601238250732422
8029,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Aeschynanthus bracteatus,154188.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Lamiales'],['Gesneriaceae'],['Trichosporeae'],['Aeschynanthus'],['Aeschynanthus bracteatus'],4,0,7.601238250732422
8030,28,-1,,,,0.90030956,ISDB,YGSIRXHFAUFUEJ-GPTQDWHKSA-N,"InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1",Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,C12H16O8,,288.084517472,YGSIRXHFAUFUEJ,Polyketides,Cyclic polyketides,4-pyrone derivatives,Prangos uloptera,413490.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Apiales'],['Apiaceae'],['Unknown'],['Prangos'],['Prangos uloptera'],4,0,7.601238250732422
8031,24,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1sodium1acetonitrile,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
8032,24,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1sodium1acetonitrile,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
8033,24,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1sodium1acetonitrile,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Raphanus sativus,359073.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Raphanus'],['Raphanus sativus'],6,0,6.0
8034,24,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1sodium1acetonitrile,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica rapa,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
8035,24,-1,,,,0.0,MS1_match,UZKQTCBAMSWPJD-FARCUNLSSA-N,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\CNc1nc[nH]c2ncnc1-2)CO,C10H13N5O,pos_1_1sodium1acetonitrile,219.112010036,UZKQTCBAMSWPJD,Alkaloids,Pseudoalkaloids,Purine alkaloids,Brassica campestris,833632.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica rapa'],6,0,6.0
8036,24,-1,,,,0.0,MS1_match,WCRFXRIWBFRZBR-GGVZMXCHSA-N,"InChI=1S/C13H18N2O5/c1-7(16)11(14)12(18)15-10(13(19)20)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)/t7-,10+,11+/m1/s1",C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,C13H18N2O5,pos_1_1proton,282.121571676,WCRFXRIWBFRZBR,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,0,6.0
8037,22,131,Amino acids and Peptides,Apocarotenoids,Glucosinolates,0.0,MS1_match,MJBPCNXBFKFDHR-JXTUTYPASA-N,"InChI=1S/C27H34O13/c1-35-17-7-12(4-5-16(17)29)6-14-15(11-38-26(14)34)21(30)13-8-18(36-2)25(19(9-13)37-3)40-27-24(33)23(32)22(31)20(10-28)39-27/h4-5,7-9,14-15,20-24,27-33H,6,10-11H2,1-3H3/t14-,15+,20+,21-,22+,23-,24+,27-/m0/s1",COc1cc(C[C@@H]2C(=O)OC[C@H]2[C@@H](O)c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,C27H34O13,pos_1_1proton1ammonium,566.199941148,MJBPCNXBFKFDHR,Shikimates and Phenylpropanoids,Lignans,Dibenzylbutyrolactone lignans,Eutrema japonicum,185264.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Eutremeae'],['Eutrema'],['Eutrema japonicum'],6,0,6.0
8038,20,309,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,0.0,MS1_match,NSFSLUUZQIAOOX-LDCXZXNSSA-N,"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1",C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C,C35H36N4O5,pos_2MH,592.268570252,NSFSLUUZQIAOOX,Alkaloids,Tryptophan alkaloids,Carboline alkaloids,Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,3,7.5
8039,18,-1,,,,0.0,MS1_match,GYYOKOIBHIWNHE-UHFFFAOYSA-N,"InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)",CSCCCCCCCC(N)C(=O)O,C10H21NO2S,pos_1_1proton1methanol,219.129299912,GYYOKOIBHIWNHE,Amino acids and Peptides,Small peptides,Aminoacids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
8040,18,-1,,,,0.0,MS1_match,VMPLEBOKYLVHTO-UHFFFAOYSA-N,"InChI=1S/C10H21NO2S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H2,11,12)",C[S+]([O-])CCCCCCCCC(N)=O,C10H21NO2S,pos_1_1proton1methanol,219.129299912,VMPLEBOKYLVHTO,Fatty acids,Fatty amides,Primary amides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
8041,17,433,Terpenoids,Steroids,Cholestane steroids,0.20731656,ISDB,CMNYHNHBILDVER-BCQDXHHTSA-N,"InChI=1S/C28H50O5/c1-16(7-8-17(2)25(3,4)32)20-9-10-21-19-14-24(31)28(33)15-18(29)13-23(30)27(28,6)22(19)11-12-26(20,21)5/h16-24,29-33H,7-15H2,1-6H3/t16-,17+,18+,19+,20-,21+,22+,23-,24-,26-,27+,28+/m1/s1",C[C@H](CC[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C,C28H50O5,,466.3658247,CMNYHNHBILDVER,Terpenoids,Steroids,Cholestane steroids,Sarcophyton elegans,606349.0,['Eukaryota'],['Metazoa'],['Cnidaria'],['Anthozoa'],['Alcyonacea'],['Alcyoniidae'],['Unknown'],['Sarcophyton'],['Sarcophyton elegans'],1,3,3.3292662501335144
8042,16,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,KPQMCAKZRXOZLB-ZOLRFCATSA-N,"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1",CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O,C13H20O3,pos_1_1proton,224.1412445,KPQMCAKZRXOZLB,Terpenoids,Apocarotenoids,Apocarotenoids(ε-),Isatis tinctoria,631500.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Isatideae'],['Isatis'],['Isatis tinctoria'],6,2,7.0
8043,16,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,VYKLRWGPNUVKNC-HNSJSBKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/s1",CC(=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_1_1proton,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Cardamine komarovii,3932710.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Cardamine'],['Cardamine komarovii'],6,2,7.0
8044,16,626,Terpenoids,Apocarotenoids,Megastigmanes,0.0,MS1_match,VYKLRWGPNUVKNC-IRIVYCKASA-N,"InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1",CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,C13H20O3,pos_1_1proton,224.1412445,VYKLRWGPNUVKNC,Terpenoids,Apocarotenoids,Apocarotenoids (β-),Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,2,7.0
8045,15,45,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,NLKUJNGEGZDXGO-XVKPBYJWSA-N,"InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1",C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,C12H16N2O4,pos_2MCH3CNNa,252.111006992,NLKUJNGEGZDXGO,Amino acids and Peptides,Small peptides,Dipeptides,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,3,7.5
8046,15,45,Shikimates and Phenylpropanoids,Small peptides,Dipeptides,0.0,MS1_match,PPQRSMGDOHLTBE-UWVGGRQHSA-N,"InChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1",N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,C12H16N2O4,pos_2MCH3CNNa,252.111006992,PPQRSMGDOHLTBE,Amino acids and Peptides,Small peptides,Dipeptides,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
8047,11,60,Fatty acids,Fatty Acids and Conjugates,Hydroxy fatty acids,0.40967134,ISDB,SYELZBGXAIXKHU-UHFFFAOYSA-N,"InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3",CCCCCCCCCCCC[N+](C)(C)[O-],C14H31NO,,229.240564612,SYELZBGXAIXKHU,Fatty acids,Fatty acyls,Hydrocarbons,Euglena gracilis,1073327.0,['Eukaryota'],['Unknown'],['Euglenida'],['Euglenophyceae'],['Unknown'],['Euglenaceae'],['Unknown'],['Euglena'],['Euglena gracilis'],1,1,3.1386853456497192
8048,10,6,Shikimates and Phenylpropanoids,Small peptides,Aminoacids,0.0,MS1_match,FDGQSTZJBFJUBT-UHFFFAOYSA-N,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",Oc1ncnc2[nH]cnc12,C5H4N4O,pos_1_1proton,136.038510748,FDGQSTZJBFJUBT,Alkaloids,Pseudoalkaloids,pteridine alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
8049,9,124,Carbohydrates,Anthranilic acid alkaloids,Megastigmanes,0.0,MS1_match,RDZNZFGKEVDNPK-UHFFFAOYSA-N,"InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)",CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O,C8H10N4O4,pos_1_1proton1acetonitrile,226.0702048,RDZNZFGKEVDNPK,Alkaloids,Anthranilic acid alkaloids,,Brassica napus,309234.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Brassiceae'],['Brassica'],['Brassica napus'],6,2,7.0
8050,7,385,Alkaloids,Amino acid glycosides,Glucosinolates,0.8048447,ISDB,NPTAQBFHUNRJAR-UHFFFAOYSA-N,"InChI=1S/C10H10N2OS/c13-12-10(14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,13H,5H2,(H,12,14)",ON=C(S)Cc1c[nH]c2ccccc12,C10H10N2OS,,206.05138394,NPTAQBFHUNRJAR,Alkaloids,Tryptophan alkaloids,Simple indole alkaloids,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,1,9.71937870979309
8051,4,14,Fatty acids,Fatty acyls,Hydrocarbons,0.5560334,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,8.224133491516113
8052,4,14,Fatty acids,Fatty acyls,Hydrocarbons,0.5560334,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa sylvestris,1082739.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa sylvestris'],6,0,8.224133491516113
8053,4,14,Fatty acids,Fatty acyls,Hydrocarbons,0.5560334,ISDB,BCRXKWOQVFKZAG-UHFFFAOYSA-N,"InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3",C[S+]([O-])CCCCCCCCN=C=S,C10H19NOS2,,233.090806228,BCRXKWOQVFKZAG,,,,Rorippa indica,341724.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Cardamineae'],['Rorippa'],['Rorippa indica'],6,0,8.224133491516113
8054,3,-1,,,,0.0,MS1_match,DFYRUELUNQRZTB-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3",COc1cc(C(C)=O)ccc1O,C9H10O3,pos_1_1proton,166.06299418,DFYRUELUNQRZTB,Shikimates and Phenylpropanoids,,,Anastatica hierochuntica,441964.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Anastaticeae'],['Anastatica'],['Anastatica hierochuntica'],6,0,6.0
8055,3,-1,,,,0.0,MS1_match,ITATYELQCJRCCK-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3",COC(=O)C(O)c1ccccc1,C9H10O3,pos_1_1proton,166.06299418,ITATYELQCJRCCK,Shikimates and Phenylpropanoids,,,Lepidium meyenii,681784.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Lepidieae'],['Lepidium'],['Lepidium meyenii'],6,0,6.0
8056,3,-1,,,,0.0,MS1_match,ZCKDCRKBURQZPT-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2",OCC=Cc1ccc(O)c(O)c1,C9H10O3,pos_1_1proton,166.06299418,ZCKDCRKBURQZPT,Shikimates and Phenylpropanoids,Phenylpropanoids (C6-C3),Cinnamic acids and derivatives,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,0,6.0
8057,1,275,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ethylamine,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5
8058,1,275,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,0.0,MS1_match,QUZHZFAQJATMCA-QAZQWDDOSA-N,"InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,C45H74O10,pos_1_1proton1ethylamine,774.5281985680001,QUZHZFAQJATMCA,Fatty acids,Glycerolipids,Glycosyldiacylglycerols,Arabidopsis thaliana,309263.0,['Eukaryota'],['Archaeplastida'],['Streptophyta'],['Magnoliopsida'],['Brassicales'],['Brassicaceae'],['Camelineae'],['Arabidopsis'],['Arabidopsis thaliana'],6,3,7.5